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PUBCHEM-ZINC05762220

 MMsINC code: MMs03375573
Type: Neutral
Formula: C7H12O2
SMILES:   OC(=O)C1(CCCC1)C
InChI:   InChI=1/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.12745  SlogP: 1.6513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43374  Sterimol/B1: 2.14187  Sterimol/B2: 2.6574  Sterimol/B3: 4.17988
  Sterimol/B4: 5.05279  Sterimol/L: 8.90676 
 
 Surface and Volume Properties
  Accessible surface: 305.802  Positive charged surface: 211.863  Negative charged surface: 93.9382  Volume: 133.5
  Hydrophobic surface: 206.861  Hydrophilic surface: 98.941
 
 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


MMs03375574
PUBCHEM-ZINC05762220