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ACROSORGANICS-ZINC01531148

 MMsINC code: MMs00008977
Type: Neutral
Formula: C6H10O
SMILES:   O=C\C=C\CCC
InChI:   InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.23431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -1.48016  SlogP: 1.5416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0765599  Sterimol/B1: 2.71138  Sterimol/B2: 2.86865  Sterimol/B3: 3.14032
  Sterimol/B4: 3.21958  Sterimol/L: 10.9987 
 
 Surface and Volume Properties
  Accessible surface: 300.586  Positive charged surface: 202.521  Negative charged surface: 98.065  Volume: 116.5
  Hydrophobic surface: 197.501  Hydrophilic surface: 103.085
 
 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.