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PUBCHEM-ZINC05437854

 MMsINC code: MMs03269256
Type: Neutral
Formula: C10H16O2
SMILES:   O(C(=O)C)CCCCCCC#C
InChI:   InChI=1/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h1H,4-9H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.47271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.55407  SlogP: 2.13321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266404  Sterimol/B1: 2.37583  Sterimol/B2: 2.51207  Sterimol/B3: 2.52781
  Sterimol/B4: 3.68703  Sterimol/L: 16.7371 
 
 Surface and Volume Properties
  Accessible surface: 445.254  Positive charged surface: 293.547  Negative charged surface: 151.707  Volume: 191
  Hydrophobic surface: 380.643  Hydrophilic surface: 64.611
 
 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.