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CHEMBRIDGE-ZINC02878895

 MMsINC code: MMs00732760
Type: Ionized
Formula: C24H16NO5-
SMILES:   O=C1N(C(C)c2ccccc2)C(=O)c2c1cc(cc2)C(=O)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C24H17NO5/c1-14(15-5-3-2-4-6-15)25-22(27)19-12-11-18(13-20(19)23(25)28)21(26)16-7-9-17(10-8-16)24(29)30/h2-14H,1H3,(H,29,30)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.394 g/mol  logS: -6.3325  SlogP: 2.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115887  Sterimol/B1: 2.29263  Sterimol/B2: 5.16246  Sterimol/B3: 5.35988
  Sterimol/B4: 6.90913  Sterimol/L: 17.3087 
 
 Surface and Volume Properties
  Accessible surface: 648.608  Positive charged surface: 314.001  Negative charged surface: 334.607  Volume: 366.625
  Hydrophobic surface: 448.813  Hydrophilic surface: 199.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00732759
CHEMBRIDGE-ZINC02878895