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ENAMINE-ZINC06831364

 MMsINC code: MMs01701152
Type: Ionized
Formula: C20H19N2O5-
SMILES:   O(CC)c1ccc(N2C(=O)C(Nc3ccc(cc3)CC(=O)[O-])CC2=O)cc1
InChI:   InChI=1/C20H20N2O5/c1-2-27-16-9-7-15(8-10-16)22-18(23)12-17(20(22)26)21-14-5-3-13(4-6-14)11-19(24)25/h3-10,17,21H,2,11-12H2,1H3,(H,24,25)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.381 g/mol  logS: -4.15876  SlogP: 1.12167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238654  Sterimol/B1: 3.55148  Sterimol/B2: 3.6248  Sterimol/B3: 3.81708
  Sterimol/B4: 4.26913  Sterimol/L: 21.1117 
 
 Surface and Volume Properties
  Accessible surface: 631.88  Positive charged surface: 362.208  Negative charged surface: 269.672  Volume: 342.75
  Hydrophobic surface: 434.811  Hydrophilic surface: 197.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01701151
ENAMINE-ZINC06831364