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NCID-ZINC05808844

 MMsINC code: MMs02498839
Type: Neutral
Formula: C28H36O5
SMILES:   o1cc(cc1)C1C(=O)C(OCC)=C2C1(CCC1C2(C)C(O)CC2C(C)(C)C(=O)C=CC
12C)C
InChI:   InChI=1/C28H36O5/c1-7-33-23-22(31)21(16-10-13-32-15-16)27(5)11-8-17-26(4)12-9-19(29)25(2,3)18(26)14-20(30)28(17,6)24(23)27/h9-10,12-13,15,17-18,20-21,30H,7-8,11,14H2,1-6H3/t17-,18+,20-,21-,26+,27+,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.591 g/mol  logS: -5.86892  SlogP: 5.2113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.248026  Sterimol/B1: 2.39981  Sterimol/B2: 4.51135  Sterimol/B3: 5.42642
  Sterimol/B4: 9.64657  Sterimol/L: 15.8409 
 
 Surface and Volume Properties
  Accessible surface: 627.37  Positive charged surface: 375.358  Negative charged surface: 252.012  Volume: 439.75
  Hydrophobic surface: 428.989  Hydrophilic surface: 198.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.