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PUBCHEM-ZINC06364934

 MMsINC code: MMs03689001
Type: Neutral
Formula: C13H16N2O5
SMILES:   OC(=O)c1ccc(NC(=O)NC(C(C)C)C(O)=O)cc1
InChI:   InChI=1/C13H16N2O5/c1-7(2)10(12(18)19)15-13(20)14-9-5-3-8(4-6-9)11(16)17/h3-7,10H,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -2.12418  SlogP: 1.6155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701601  Sterimol/B1: 2.50577  Sterimol/B2: 2.50612  Sterimol/B3: 5.24823
  Sterimol/B4: 5.34762  Sterimol/L: 15.5551 
 
 Surface and Volume Properties
  Accessible surface: 503.425  Positive charged surface: 306.554  Negative charged surface: 196.87  Volume: 252.125
  Hydrophobic surface: 243.62  Hydrophilic surface: 259.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03689002
PUBCHEM-ZINC06364934