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NANOSIN-ZINC04257496

 MMsINC code: MMs02205399
Type: Neutral
Formula: C15H12N2O4
SMILES:   O=C1N(C)C(=O)c2c3c1ccc(NCC(O)=O)c3ccc2
InChI:   InChI=1/C15H12N2O4/c1-17-14(20)9-4-2-3-8-11(16-7-12(18)19)6-5-10(13(8)9)15(17)21/h2-6,16H,7H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.271 g/mol  logS: -3.60491  SlogP: 1.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00791812  Sterimol/B1: 2.37537  Sterimol/B2: 2.37762  Sterimol/B3: 3.51126
  Sterimol/B4: 6.59606  Sterimol/L: 15.608 
 
 Surface and Volume Properties
  Accessible surface: 472.21  Positive charged surface: 281.528  Negative charged surface: 179.611  Volume: 250.5
  Hydrophobic surface: 291.679  Hydrophilic surface: 180.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02205400
NANOSIN-ZINC04257496