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PUBCHEM-ZINC05377187

 MMsINC code: MMs03250674
Type: Neutral
Formula: C7H12O
SMILES:   OCCCC(C=C)=C
InChI:   InChI=1/C7H12O/c1-3-7(2)5-4-6-8/h3,8H,1-2,4-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.72754  SlogP: 1.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107815  Sterimol/B1: 2.35209  Sterimol/B2: 2.77112  Sterimol/B3: 2.78663
  Sterimol/B4: 5.96879  Sterimol/L: 10.2398 
 
 Surface and Volume Properties
  Accessible surface: 322.255  Positive charged surface: 204.793  Negative charged surface: 117.461  Volume: 133.625
  Hydrophobic surface: 201.375  Hydrophilic surface: 120.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.