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PUBCHEM-ZINC01010683

 MMsINC code: MMs02756334
Type: Ionized
Formula: C17H19N2O5-
SMILES:   O=C1N(CCC(=O)[O-])C(=O)c2c1cc(NC(=O)C(CC)CC)cc2
InChI:   InChI=1/C17H20N2O5/c1-3-10(4-2)15(22)18-11-5-6-12-13(9-11)17(24)19(16(12)23)8-7-14(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,22)(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.348 g/mol  logS: -3.71637  SlogP: 0.7973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666924  Sterimol/B1: 2.80158  Sterimol/B2: 3.73173  Sterimol/B3: 5.20829
  Sterimol/B4: 5.57945  Sterimol/L: 17.7113 
 
 Surface and Volume Properties
  Accessible surface: 591.016  Positive charged surface: 342.659  Negative charged surface: 248.356  Volume: 307.875
  Hydrophobic surface: 345.828  Hydrophilic surface: 245.188
 
 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:


MMs02756333
PUBCHEM-ZINC01010683