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PUBCHEM-ZINC02078564

 MMsINC code: MMs02870233
Type: Ionized
Formula: C18H17N2O5-
SMILES:   O=C1N(CC(=O)Nc2ccccc2C(=O)[O-])C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C18H18N2O5/c21-13(19-12-4-2-1-3-11(12)18(24)25)8-20-16(22)14-9-5-6-10(7-9)15(14)17(20)23/h1-4,9-10,14-15H,5-8H2,(H,19,21)(H,24,25)/p-1/t9-,10+,14+,15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.343 g/mol  logS: -3.92851  SlogP: 0.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510159  Sterimol/B1: 3.39746  Sterimol/B2: 3.50955  Sterimol/B3: 4.51957
  Sterimol/B4: 5.98506  Sterimol/L: 16.893 
 
 Surface and Volume Properties
  Accessible surface: 553.011  Positive charged surface: 311.206  Negative charged surface: 241.805  Volume: 304.75
  Hydrophobic surface: 378.457  Hydrophilic surface: 174.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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MMs02870232
PUBCHEM-ZINC02078564