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ENAMINE-ZINC06169969

 MMsINC code: MMs01659292
Type: Neutral
Formula: C15H17N2O4+
SMILES:   O(C)c1cc(NC(=O)C[n+]2cc(O)ccc2)cc(OC)c1
InChI:   InChI=1/C15H16N2O4/c1-20-13-6-11(7-14(8-13)21-2)16-15(19)10-17-5-3-4-12(18)9-17/h3-9H,10H2,1-2H3,(H-,16,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.311 g/mol  logS: -1.7316  SlogP: 1.602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560428  Sterimol/B1: 2.57342  Sterimol/B2: 3.44645  Sterimol/B3: 3.98257
  Sterimol/B4: 7.21482  Sterimol/L: 15.9997 
 
 Surface and Volume Properties
  Accessible surface: 541.35  Positive charged surface: 411.447  Negative charged surface: 129.904  Volume: 274.125
  Hydrophobic surface: 400.439  Hydrophilic surface: 140.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.