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ACROSORGANICS-ZINC01733897

 MMsINC code: MMs00011745
Type: Neutral
Formula: C6H8O
SMILES:   O=C\C=C\C=C\C
InChI:   InChI=1/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.13903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.129 g/mol  logS: -1.58244  SlogP: 1.3176  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167694  Sterimol/B1: 2.37491  Sterimol/B2: 2.3752  Sterimol/B3: 2.90255
  Sterimol/B4: 3.18206  Sterimol/L: 11.1489 
 
 Surface and Volume Properties
  Accessible surface: 292.877  Positive charged surface: 169.157  Negative charged surface: 123.72  Volume: 112.25
  Hydrophobic surface: 207.612  Hydrophilic surface: 85.265
 
 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.