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NCID-ZINC01707723

 MMsINC code: MMs02335857
Type: Neutral
Formula: C8H10O2
SMILES:   o1c(ccc1CC)C(=O)C
InChI:   InChI=1/C8H10O2/c1-3-7-4-5-8(10-7)6(2)9/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -1.96388  SlogP: 2.04457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750288  Sterimol/B1: 2.13109  Sterimol/B2: 2.47051  Sterimol/B3: 3.4368
  Sterimol/B4: 5.02827  Sterimol/L: 10.66 
 
 Surface and Volume Properties
  Accessible surface: 342.246  Positive charged surface: 218.662  Negative charged surface: 123.584  Volume: 141.375
  Hydrophobic surface: 273.173  Hydrophilic surface: 69.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.