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ACROSORGANICS-ZINC00901303

 MMsINC code: MMs00008271
Type: Neutral
Formula: C5H10O
SMILES:   O=CC(CC)C
InChI:   InChI=1/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.98597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.134 g/mol  logS: -0.54921  SlogP: 1.2314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243615  Sterimol/B1: 2.80658  Sterimol/B2: 3.02205  Sterimol/B3: 3.19805
  Sterimol/B4: 3.48632  Sterimol/L: 8.50466 
 
 Surface and Volume Properties
  Accessible surface: 267.61  Positive charged surface: 181.219  Negative charged surface: 86.3911  Volume: 103
  Hydrophobic surface: 167.692  Hydrophilic surface: 99.918
 
 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.