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PUBCHEM-ZINC02043927

 MMsINC code: MMs02864204
Type: Ionized
Formula: C18H17N2O4-
SMILES:   O=C([O-])c1ccc(NC(=O)C(NC(=O)C)Cc2ccccc2)cc1
InChI:   InChI=1/C18H18N2O4/c1-12(21)19-16(11-13-5-3-2-4-6-13)17(22)20-15-9-7-14(8-10-15)18(23)24/h2-10,16H,11H2,1H3,(H,19,21)(H,20,22)(H,23,24)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.344 g/mol  logS: -3.82612  SlogP: 0.73597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467862  Sterimol/B1: 2.31839  Sterimol/B2: 2.76117  Sterimol/B3: 3.76145
  Sterimol/B4: 8.30617  Sterimol/L: 17.3883 
 
 Surface and Volume Properties
  Accessible surface: 580.669  Positive charged surface: 303.687  Negative charged surface: 276.982  Volume: 308.75
  Hydrophobic surface: 419.357  Hydrophilic surface: 161.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02864203
PUBCHEM-ZINC02043927