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NCID-ZINC05106048

 MMsINC code: MMs02442216
Type: Neutral
Formula: C9H12O2
SMILES:   OC(=O)C1C2CCC1C=CC2
InChI:   InChI=1/C9H12O2/c10-9(11)8-6-2-1-3-7(8)5-4-6/h1-2,6-8H,3-5H2,(H,10,11)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -1.20498  SlogP: 1.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.426453  Sterimol/B1: 2.23724  Sterimol/B2: 2.75222  Sterimol/B3: 4.66636
  Sterimol/B4: 4.87581  Sterimol/L: 9.82701 
 
 Surface and Volume Properties
  Accessible surface: 327.318  Positive charged surface: 229.045  Negative charged surface: 98.2731  Volume: 151.625
  Hydrophobic surface: 216.875  Hydrophilic surface: 110.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02442217
NCID-ZINC05106048