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ACROSORGANICS-ZINC00388082

 MMsINC code: MMs00006835
Type: Neutral
Formula: C7H14O2
SMILES:   O(C(=O)C)CCC(C)C
InChI:   InChI=1/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.56549  SlogP: 1.5956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691184  Sterimol/B1: 2.15016  Sterimol/B2: 2.56137  Sterimol/B3: 3.27739
  Sterimol/B4: 4.70912  Sterimol/L: 12.0324 
 
 Surface and Volume Properties
  Accessible surface: 355.939  Positive charged surface: 246.271  Negative charged surface: 109.668  Volume: 147.375
  Hydrophobic surface: 263.816  Hydrophilic surface: 92.123
 
 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.