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ACROSORGANICS-ZINC02034597

 MMsINC code: MMs00012541
Type: Neutral
Formula: C6H12O
SMILES:   O=C(CCCC)C
InChI:   InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.35571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -1.16882  SlogP: 1.7656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0697922  Sterimol/B1: 2.37543  Sterimol/B2: 2.37604  Sterimol/B3: 2.92192
  Sterimol/B4: 3.21972  Sterimol/L: 10.7202 
 
 Surface and Volume Properties
  Accessible surface: 305.87  Positive charged surface: 219.644  Negative charged surface: 86.2267  Volume: 120.125
  Hydrophobic surface: 244.306  Hydrophilic surface: 61.564
 
 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.