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NCID-ZINC01746509

 MMsINC code: MMs02360857
Type: Neutral
Formula: C11H18N2O3
SMILES:   O=C1NC(=O)N(C=C1COCC)CCCC
InChI:   InChI=1/C11H18N2O3/c1-3-5-6-13-7-9(8-16-4-2)10(14)12-11(13)15/h7H,3-6,8H2,1-2H3,(H,12,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -1.8307  SlogP: 1.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652393  Sterimol/B1: 2.11472  Sterimol/B2: 2.77308  Sterimol/B3: 3.9892
  Sterimol/B4: 7.35553  Sterimol/L: 13.2021 
 
 Surface and Volume Properties
  Accessible surface: 475.328  Positive charged surface: 342.417  Negative charged surface: 132.911  Volume: 225.25
  Hydrophobic surface: 308.887  Hydrophilic surface: 166.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.