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PUBCHEM-ZINC05498852

 MMsINC code: MMs03287606
Type: Ionized
Formula: C20H23N2O5-
SMILES:   O(Cc1ccccc1)c1ccc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C20H24N2O5/c1-20(2,3)27-19(25)22-17(18(23)24)11-15-9-10-16(12-21-15)26-13-14-7-5-4-6-8-14/h4-10,12,17H,11,13H2,1-3H3,(H,22,25)(H,23,24)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -3.62028  SlogP: 2.11267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703761  Sterimol/B1: 2.98824  Sterimol/B2: 3.35472  Sterimol/B3: 4.08197
  Sterimol/B4: 8.79141  Sterimol/L: 17.271 
 
 Surface and Volume Properties
  Accessible surface: 655.214  Positive charged surface: 399.92  Negative charged surface: 255.295  Volume: 362.875
  Hydrophobic surface: 478.301  Hydrophilic surface: 176.913
 
 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:


MMs03287605
PUBCHEM-ZINC05498852