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OAKWOOD-ZINC02555326

 MMsINC code: MMs02546004
Type: Neutral
Formula: C10H14O2
SMILES:   OCCCC#CC#CCCCO
InChI:   InChI=1/C10H14O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,5-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.88275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.20932  SlogP: 0.538216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171903  Sterimol/B1: 2.37496  Sterimol/B2: 2.37575  Sterimol/B3: 2.64227
  Sterimol/B4: 3.32821  Sterimol/L: 17.2891 
 
 Surface and Volume Properties
  Accessible surface: 446.425  Positive charged surface: 310.616  Negative charged surface: 84.4413  Volume: 188.625
  Hydrophobic surface: 306.36  Hydrophilic surface: 140.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.