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AURORAFEINCHEMIE-ZINC06664850

 MMsINC code: MMs00477619
Type: Neutral
Formula: C13H16N2O3
SMILES:   O=C1NC2=C(C=C1C(=O)NCCC)C(=O)CCC2
InChI:   InChI=1/C13H16N2O3/c1-2-6-14-12(17)9-7-8-10(15-13(9)18)4-3-5-11(8)16/h7H,2-6H2,1H3,(H,14,17)(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -2.15567  SlogP: 0.5759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0201095  Sterimol/B1: 2.83022  Sterimol/B2: 3.03884  Sterimol/B3: 3.80435
  Sterimol/B4: 4.49718  Sterimol/L: 15.8897 
 
 Surface and Volume Properties
  Accessible surface: 476.404  Positive charged surface: 317.988  Negative charged surface: 158.416  Volume: 235
  Hydrophobic surface: 311.464  Hydrophilic surface: 164.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.