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PUBCHEM-ZINC00391989

 MMsINC code: MMs02672039
Type: Neutral
Formula: C9H14O2
SMILES:   O=C1C(CC(=O)CC1C)(C)C
InChI:   InChI=1/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -0.53507  SlogP: 1.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287365  Sterimol/B1: 2.73469  Sterimol/B2: 3.31536  Sterimol/B3: 3.40948
  Sterimol/B4: 5.74288  Sterimol/L: 9.71783 
 
 Surface and Volume Properties
  Accessible surface: 338.059  Positive charged surface: 215.093  Negative charged surface: 122.965  Volume: 161.75
  Hydrophobic surface: 219.603  Hydrophilic surface: 118.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.