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PUBCHEM-ZINC05979661

 MMsINC code: MMs03475051
Type: Neutral
Formula: C7H13O2-
SMILES:   O(C(=O)CCC[CH2-])CC
InChI:   InChI=1/C7H13O2/c1-3-5-6-7(8)9-4-2/h1,3-6H2,2H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.80784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.179 g/mol  logS: -0.78144  SlogP: 1.55389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0389153  Sterimol/B1: 2.42388  Sterimol/B2: 2.44236  Sterimol/B3: 2.63793
  Sterimol/B4: 3.55239  Sterimol/L: 13.3688 
 
 Surface and Volume Properties
  Accessible surface: 356.534  Positive charged surface: 211.339  Negative charged surface: 145.195  Volume: 145.125
  Hydrophobic surface: 255.948  Hydrophilic surface: 100.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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.