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PUBCHEM-ZINC02034000

 MMsINC code: MMs02860365
Type: Neutral
Formula: C9H14O2
SMILES:   OC(=O)CCCCCCC#C
InChI:   InChI=1/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h1H,3-8H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.14735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -2.32975  SlogP: 2.04481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345614  Sterimol/B1: 2.11212  Sterimol/B2: 2.37476  Sterimol/B3: 2.37582
  Sterimol/B4: 3.72811  Sterimol/L: 15.3937 
 
 Surface and Volume Properties
  Accessible surface: 400.307  Positive charged surface: 251.881  Negative charged surface: 148.425  Volume: 170.125
  Hydrophobic surface: 284.178  Hydrophilic surface: 116.129
 
 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


MMs02860366
PUBCHEM-ZINC02034000