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ACROSORGANICS-ZINC00388073

 MMsINC code: MMs00006827
Type: Neutral
Formula: C6H12O2
SMILES:   OC(=O)C(CC)CC
InChI:   InChI=1/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.63063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -1.02772  SlogP: 1.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178084  Sterimol/B1: 2.64922  Sterimol/B2: 3.08613  Sterimol/B3: 3.12918
  Sterimol/B4: 5.35991  Sterimol/L: 8.96973 
 
 Surface and Volume Properties
  Accessible surface: 303.974  Positive charged surface: 209.308  Negative charged surface: 94.6668  Volume: 125.75
  Hydrophobic surface: 177.612  Hydrophilic surface: 126.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00006828
ACROSORGANICS-ZINC00388073