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NCID-ZINC01653630

 MMsINC code: MMs02292621
Type: Ionized
Formula: C20H19N2O5-
SMILES:   O=C1N(CCC1c1cc([nH]c1C(=O)\C=C(\O)/C)C(=O)[O-])Cc1ccccc1
InChI:   InChI=1/C20H20N2O5/c1-12(23)9-17(24)18-15(10-16(21-18)20(26)27)14-7-8-22(19(14)25)11-13-5-3-2-4-6-13/h2-6,9-10,14,21,23H,7-8,11H2,1H3,(H,26,27)/p-1/b12-9+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.381 g/mol  logS: -2.95064  SlogP: 1.8052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0652238  Sterimol/B1: 2.66812  Sterimol/B2: 2.96761  Sterimol/B3: 5.21007
  Sterimol/B4: 8.18286  Sterimol/L: 17.0618 
 
 Surface and Volume Properties
  Accessible surface: 616.514  Positive charged surface: 342.666  Negative charged surface: 273.849  Volume: 342.5
  Hydrophobic surface: 395.654  Hydrophilic surface: 220.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02292613
NCID-ZINC01653630