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PUBCHEM-ZINC06544905

 MMsINC code: MMs03788472
Type: Ionized
Formula: C23H18N3O4-
SMILES:   O(C)c1cc2c(cc1C(=O)N\N=C\c1c3c(n(c1)CC(=O)[O-])cccc3)cccc2
InChI:   InChI=1/C23H19N3O4/c1-30-21-11-16-7-3-2-6-15(16)10-19(21)23(29)25-24-12-17-13-26(14-22(27)28)20-9-5-4-8-18(17)20/h2-13H,14H2,1H3,(H,25,29)(H,27,28)/p-1/b24-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.414 g/mol  logS: -5.90661  SlogP: 2.5833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471702  Sterimol/B1: 2.26102  Sterimol/B2: 3.52618  Sterimol/B3: 4.54356
  Sterimol/B4: 8.29112  Sterimol/L: 19.7044 
 
 Surface and Volume Properties
  Accessible surface: 680.37  Positive charged surface: 367.357  Negative charged surface: 296.357  Volume: 373.625
  Hydrophobic surface: 509.955  Hydrophilic surface: 170.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03788471
PUBCHEM-ZINC06544905