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NCID-ZINC05215253

 MMsINC code: MMs02449447
Type: Neutral
Formula: C11H20O2
SMILES:   O(CC)C(=O)/C(=C\C)/CCCCC
InChI:   InChI=1/C11H20O2/c1-4-7-8-9-10(5-2)11(12)13-6-3/h5H,4,6-9H2,1-3H3/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.23038  SlogP: 3.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801601  Sterimol/B1: 2.86786  Sterimol/B2: 2.87433  Sterimol/B3: 2.94424
  Sterimol/B4: 7.98216  Sterimol/L: 12.2298 
 
 Surface and Volume Properties
  Accessible surface: 450.917  Positive charged surface: 323.903  Negative charged surface: 127.014  Volume: 211.75
  Hydrophobic surface: 354.642  Hydrophilic surface: 96.275
 
 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.