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NCID-ZINC05835184

 MMsINC code: MMs02504446
Type: Ionized
Formula: C20H17N2O6-
SMILES:   O1C(=O)C(NC1/C(/NC(=O)c1ccccc1)=C\c1ccccc1O)CC(=O)[O-]
InChI:   InChI=1/C20H18N2O6/c23-16-9-5-4-8-13(16)10-14(21-18(26)12-6-2-1-3-7-12)19-22-15(11-17(24)25)20(27)28-19/h1-10,15,19,22-23H,11H2,(H,21,26)(H,24,25)/p-1/b14-10-/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.364 g/mol  logS: -3.85122  SlogP: 0.1442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932221  Sterimol/B1: 2.4291  Sterimol/B2: 3.70385  Sterimol/B3: 4.10425
  Sterimol/B4: 9.68485  Sterimol/L: 16.3497 
 
 Surface and Volume Properties
  Accessible surface: 608.992  Positive charged surface: 307.942  Negative charged surface: 301.05  Volume: 343.125
  Hydrophobic surface: 410.705  Hydrophilic surface: 198.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02504445
NCID-ZINC05835184