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PUBCHEM-ZINC06007554

 MMsINC code: MMs03485800
Type: Ionized
Formula: C20H17N2O4-
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C20H18N2O4/c1-12(20(24)25)21-19(23)16-11-18(13-7-9-14(26-2)10-8-13)22-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H,21,23)(H,24,25)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.366 g/mol  logS: -5.14861  SlogP: 1.7786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462424  Sterimol/B1: 2.38795  Sterimol/B2: 2.89458  Sterimol/B3: 5.06491
  Sterimol/B4: 10.7122  Sterimol/L: 15.3941 
 
 Surface and Volume Properties
  Accessible surface: 615.158  Positive charged surface: 348.936  Negative charged surface: 256.495  Volume: 331
  Hydrophobic surface: 455.438  Hydrophilic surface: 159.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03485799
PUBCHEM-ZINC06007554