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PUBCHEM-ZINC00395538

 MMsINC code: MMs02673139
Type: Neutral
Formula: C7H10O2
SMILES:   O(CC)C1=CC(=O)CC1
InChI:   InChI=1/C7H10O2/c1-2-9-7-4-3-6(8)5-7/h5H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -0.75401  SlogP: 1.2697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560891  Sterimol/B1: 2.383  Sterimol/B2: 2.38439  Sterimol/B3: 3.01455
  Sterimol/B4: 4.21886  Sterimol/L: 10.4379 
 
 Surface and Volume Properties
  Accessible surface: 320.701  Positive charged surface: 204.213  Negative charged surface: 116.488  Volume: 128
  Hydrophobic surface: 237.162  Hydrophilic surface: 83.539
 
 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.