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NCID-ZINC01555620

 MMsINC code: MMs02219272
Type: Neutral
Formula: C7H14O2
SMILES:   O(C(CC(C)C)C)C=O
InChI:   InChI=1/C7H14O2/c1-6(2)4-7(3)9-5-8/h5-7H,4H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.78162  SlogP: 1.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229239  Sterimol/B1: 2.17735  Sterimol/B2: 3.27607  Sterimol/B3: 4.35403
  Sterimol/B4: 4.44092  Sterimol/L: 9.45206 
 
 Surface and Volume Properties
  Accessible surface: 335.53  Positive charged surface: 225.502  Negative charged surface: 110.028  Volume: 147
  Hydrophobic surface: 204.25  Hydrophilic surface: 131.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.