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MAYBRIDGE-ZINC01041244

 MMsINC code: MMs02154147
Type: Neutral
Formula: C19H28O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.46407  SlogP: 3.8792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230638  Sterimol/B1: 2.51294  Sterimol/B2: 3.65198  Sterimol/B3: 4.86088
  Sterimol/B4: 6.00257  Sterimol/L: 12.1254 
 
 Surface and Volume Properties
  Accessible surface: 479.247  Positive charged surface: 338.555  Negative charged surface: 140.691  Volume: 295
  Hydrophobic surface: 361.053  Hydrophilic surface: 118.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.