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NCID-ZINC01732392

 MMsINC code: MMs02355157
Type: Neutral
Formula: C9H14O2
SMILES:   O(C(=O)CCC#CC)CCC
InChI:   InChI=1/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h4,6-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.31966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -1.54058  SlogP: 1.74311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0247509  Sterimol/B1: 2.37507  Sterimol/B2: 2.37564  Sterimol/B3: 2.77035
  Sterimol/B4: 3.54031  Sterimol/L: 15.5317 
 
 Surface and Volume Properties
  Accessible surface: 417.398  Positive charged surface: 282.702  Negative charged surface: 134.696  Volume: 172.875
  Hydrophobic surface: 310.316  Hydrophilic surface: 107.082
 
 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.