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CHEMBRIDGE-ZINC01072452

 MMsINC code: MMs00658639
Type: Ionized
Formula: C20H19N2O4-
SMILES:   O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C(=O)[O-])c1ccc(cc1)CC
InChI:   InChI=1/C20H20N2O4/c1-2-13-6-8-17(9-7-13)22-12-15(11-18(22)23)19(24)21-16-5-3-4-14(10-16)20(25)26/h3-10,15H,2,11-12H2,1H3,(H,21,24)(H,25,26)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -4.48364  SlogP: 1.60407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217232  Sterimol/B1: 2.2452  Sterimol/B2: 4.12325  Sterimol/B3: 4.5966
  Sterimol/B4: 5.29113  Sterimol/L: 20.1069 
 
 Surface and Volume Properties
  Accessible surface: 621.045  Positive charged surface: 345.341  Negative charged surface: 275.703  Volume: 335.75
  Hydrophobic surface: 435.239  Hydrophilic surface: 185.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00658638
CHEMBRIDGE-ZINC01072452