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NCID-ZINC05734324

 MMsINC code: MMs02492481
Type: Neutral
Formula: C10H14O2
SMILES:   O=C1CC2CC(=O)C1(C)C2(C)C
InChI:   InChI=1/C10H14O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6H,4-5H2,1-3H3/t6-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.58155  SlogP: 1.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.8213  Sterimol/B1: 2.36766  Sterimol/B2: 2.6263  Sterimol/B3: 5.10574
  Sterimol/B4: 5.27114  Sterimol/L: 7.89494 
 
 Surface and Volume Properties
  Accessible surface: 334.795  Positive charged surface: 196.289  Negative charged surface: 138.506  Volume: 168.125
  Hydrophobic surface: 211.755  Hydrophilic surface: 123.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.