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PUBCHEM-ZINC02029711

 MMsINC code: MMs02858704
Type: Neutral
Formula: C9H14O
SMILES:   OC(CCCC)(C=C)C#C
InChI:   InChI=1/C9H14O/c1-4-7-8-9(10,5-2)6-3/h2,6,10H,3-4,7-8H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -2.3623  SlogP: 1.72691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122252  Sterimol/B1: 3.06965  Sterimol/B2: 3.09077  Sterimol/B3: 3.32579
  Sterimol/B4: 5.46523  Sterimol/L: 11.9236 
 
 Surface and Volume Properties
  Accessible surface: 367.77  Positive charged surface: 220.433  Negative charged surface: 147.336  Volume: 164.625
  Hydrophobic surface: 267.069  Hydrophilic surface: 100.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.