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PUBCHEM-ZINC06073628

MMsINC code: MMs03526363

Type: Neutral
Formula: C30H42N2O8
SMILES:   O1C(CC(=O)C)C(C(=O)C)C(C(=O)C)C(C(=O)C)C1Oc1ccc(cc1OC)C(=O)N
CCCN1CCCCC1
InChI:   InChI=1/C30H42N2O8/c1-18(33)16-25-26(19(2)34)27(20(3)35)28(21(4)36)30(40-25)39-23-11-10-22(17-24(23)38-5)29(37)31-12-9-15-32-13-7-6-8-14-32/h10-11,17,25-28,30H,6-9,12-16H2,1-5H3,(H,31,37)/t25-,26-,27+,28+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.672 g/mol  logS: -3.16399  SlogP: 2.9994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447718  Sterimol/B1: 2.49098  Sterimol/B2: 2.97727  Sterimol/B3: 6.97539
  Sterimol/B4: 11.2962  Sterimol/L: 22.2089 
 
 Surface and Volume Properties
  Accessible surface: 905.677  Positive charged surface: 653.039  Negative charged surface: 252.638  Volume: 539.625
  Hydrophobic surface: 767.877  Hydrophilic surface: 137.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs03526364
PUBCHEM-ZINC06073628