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CHEMDIV-ZINC06749012

 MMsINC code: MMs01011471
Type: Ionized
Formula: C22H16N3O5-
SMILES:   O(C)c1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(=O)[O-])-c1ccc(cc1)C(OC)
=O
InChI:   InChI=1/C22H17N3O5/c1-29-15-9-7-13(8-10-15)19-18-16(21(26)27)11-17(23-20(18)25-24-19)12-3-5-14(6-4-12)22(28)30-2/h3-11H,1-2H3,(H,26,27)(H,23,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.386 g/mol  logS: -7.09884  SlogP: 2.4506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197924  Sterimol/B1: 3.16234  Sterimol/B2: 3.67323  Sterimol/B3: 3.82753
  Sterimol/B4: 5.5031  Sterimol/L: 22.0884 
 
 Surface and Volume Properties
  Accessible surface: 658.929  Positive charged surface: 398.865  Negative charged surface: 252.688  Volume: 363.875
  Hydrophobic surface: 457.08  Hydrophilic surface: 201.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs01011470
CHEMDIV-ZINC06749012