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NCID-ZINC04972875

 MMsINC code: MMs02421644
Type: Neutral
Formula: C26H34O6
SMILES:   O1C23CC4OC1(OC(C4)C2(C1C(CC3)C2(O)CCC(C2(CC1)C)C=1C=CC(OC=1)
=O)C)C
InChI:   InChI=1/C26H34O6/c1-22-9-6-18-19(26(22,28)11-8-17(22)15-4-5-21(27)29-14-15)7-10-25-13-16-12-20(23(18,25)2)31-24(3,30-16)32-25/h4-5,14,16-20,28H,6-13H2,1-3H3/t16-,17+,18-,19+,20+,22+,23-,24+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.552 g/mol  logS: -5.20624  SlogP: 3.9775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137949  Sterimol/B1: 2.63924  Sterimol/B2: 2.93955  Sterimol/B3: 5.37984
  Sterimol/B4: 5.53349  Sterimol/L: 18.0936 
 
 Surface and Volume Properties
  Accessible surface: 601.373  Positive charged surface: 387.463  Negative charged surface: 213.91  Volume: 407.875
  Hydrophobic surface: 435.692  Hydrophilic surface: 165.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.