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CHEMBLOCK-ZINC04127598

 MMsINC code: MMs00543310
Type: Neutral
Formula: C24H36O3
SMILES:   O1C(CCC1=O)(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C24H36O3/c1-22-11-8-16(25)14-15(22)4-5-17-18-6-7-20(23(18,2)12-9-19(17)22)24(3)13-10-21(26)27-24/h4,16-20,25H,5-14H2,1-3H3/t16-,17-,18-,19-,20-,22-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.549 g/mol  logS: -6.11731  SlogP: 5.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902699  Sterimol/B1: 2.94691  Sterimol/B2: 3.74216  Sterimol/B3: 4.72198
  Sterimol/B4: 4.98401  Sterimol/L: 16.8167 
 
 Surface and Volume Properties
  Accessible surface: 576.979  Positive charged surface: 409.835  Negative charged surface: 167.144  Volume: 379.125
  Hydrophobic surface: 430.064  Hydrophilic surface: 146.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.