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NCID-ZINC05046168

 MMsINC code: MMs02431649
Type: Neutral
Formula: C9H14O2
SMILES:   OC(=O)C1C2CC(CC2)C1C
InChI:   InChI=1/C9H14O2/c1-5-6-2-3-7(4-6)8(5)9(10)11/h5-8H,2-4H2,1H3,(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)=70.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -2.3693  SlogP: 1.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.467084  Sterimol/B1: 2.48682  Sterimol/B2: 3.17176  Sterimol/B3: 3.76498
  Sterimol/B4: 5.30919  Sterimol/L: 9.17333 
 
 Surface and Volume Properties
  Accessible surface: 321.913  Positive charged surface: 237.327  Negative charged surface: 84.5863  Volume: 154
  Hydrophobic surface: 235.93  Hydrophilic surface: 85.983
 
 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


MMs02431650
NCID-ZINC05046168