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NCID-ZINC04428731

 MMsINC code: MMs02386998
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.631 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: 0.449697  Sterimol/B1: 2.52004  Sterimol/B2: 3.46841  Sterimol/B3: 3.61514
  Sterimol/B4: 5.42809  Sterimol/L: 9.36602 
 
 Surface and Volume Properties
  Accessible surface: 323.056  Positive charged surface: 235.616  Negative charged surface: 87.4403  Volume: 151.375
  Hydrophobic surface: 209.899  Hydrophilic surface: 113.157
 
 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


MMs02386999
NCID-ZINC04428731