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ACROSORGANICS-ZINC00409359

 MMsINC code: MMs00007981
Type: Neutral
Formula: C7H14O2
SMILES:   O(C(=O)CC)CC(C)C
InChI:   InChI=1/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.74899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.93859  SlogP: 1.5956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0640917  Sterimol/B1: 2.70622  Sterimol/B2: 3.08962  Sterimol/B3: 3.12764
  Sterimol/B4: 3.73051  Sterimol/L: 12.0919 
 
 Surface and Volume Properties
  Accessible surface: 353.671  Positive charged surface: 257.701  Negative charged surface: 95.9706  Volume: 145.625
  Hydrophobic surface: 255.176  Hydrophilic surface: 98.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.