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MAYBRIDGE-ZINC04277307

 MMsINC code: MMs02162744
Type: Neutral
Formula: C15H20O2
SMILES:   OC(=O)c1cc2c(cc1)C(CCC2(C)C)(C)C
InChI:   InChI=1/C15H20O2/c1-14(2)7-8-15(3,4)12-9-10(13(16)17)5-6-11(12)14/h5-6,9H,7-8H2,1-4H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.323 g/mol  logS: -5.2914  SlogP: 3.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197126  Sterimol/B1: 2.37178  Sterimol/B2: 2.61551  Sterimol/B3: 4.56229
  Sterimol/B4: 7.34144  Sterimol/L: 12.1165 
 
 Surface and Volume Properties
  Accessible surface: 441.717  Positive charged surface: 279.81  Negative charged surface: 161.908  Volume: 242.625
  Hydrophobic surface: 274.278  Hydrophilic surface: 167.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02162745
MAYBRIDGE-ZINC04277307