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PUBCHEM-ZINC05701053

 MMsINC code: MMs03353278
Type: Neutral
Formula: C7H10O2
SMILES:   O(C)C1=CC(=O)CCC1
InChI:   InChI=1/C7H10O2/c1-9-7-4-2-3-6(8)5-7/h5H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -0.62857  SlogP: 1.2697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0962889  Sterimol/B1: 2.84931  Sterimol/B2: 2.94462  Sterimol/B3: 3.72638
  Sterimol/B4: 4.52959  Sterimol/L: 9.72072 
 
 Surface and Volume Properties
  Accessible surface: 307.305  Positive charged surface: 215.854  Negative charged surface: 91.4514  Volume: 127.625
  Hydrophobic surface: 249.652  Hydrophilic surface: 57.653
 
 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.