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PUBCHEM-ZINC03607853

 MMsINC code: MMs03020712
Type: Neutral
Formula: C7H12O2
SMILES:   OC(=O)C1CC(C1)(C)C
InChI:   InChI=1/C7H12O2/c1-7(2)3-5(4-7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.4409  SlogP: 1.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224105  Sterimol/B1: 2.3184  Sterimol/B2: 3.34953  Sterimol/B3: 3.41106
  Sterimol/B4: 4.88593  Sterimol/L: 9.66343 
 
 Surface and Volume Properties
  Accessible surface: 313.398  Positive charged surface: 141.46  Negative charged surface: 85.6288  Volume: 135.125
  Hydrophobic surface: 182.754  Hydrophilic surface: 130.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03020713
PUBCHEM-ZINC03607853