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NCID-ZINC04428732

 MMsINC code: MMs02387000
Type: Neutral
Formula: C9H12O2
SMILES:   OC(=O)C1C2CC(C=C2)C1C
InChI:   InChI=1/C9H12O2/c1-5-6-2-3-7(4-6)8(5)9(10)11/h2-3,5-8H,4H2,1H3,(H,10,11)/t5-,6+,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -1.20498  SlogP: 1.5292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396926  Sterimol/B1: 2.51664  Sterimol/B2: 3.47633  Sterimol/B3: 3.50558
  Sterimol/B4: 5.2955  Sterimol/L: 9.14259 
 
 Surface and Volume Properties
  Accessible surface: 328.832  Positive charged surface: 225.814  Negative charged surface: 103.018  Volume: 153.75
  Hydrophobic surface: 198.394  Hydrophilic surface: 130.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02387001
NCID-ZINC04428732