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CHEMBRIDGE-ZINC04952520

 MMsINC code: MMs00814114
Type: Ionized
Formula: C20H19N2O5-
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCC(=O)[O-]
InChI:   InChI=1/C20H20N2O5/c1-13-3-7-15(8-4-13)19(25)22-17(20(26)21-12-18(23)24)11-14-5-9-16(27-2)10-6-14/h3-11H,12H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)/p-1/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.381 g/mol  logS: -4.82344  SlogP: 0.64062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132655  Sterimol/B1: 2.08378  Sterimol/B2: 3.28611  Sterimol/B3: 4.46042
  Sterimol/B4: 11.2363  Sterimol/L: 16.8986 
 
 Surface and Volume Properties
  Accessible surface: 664.927  Positive charged surface: 390.252  Negative charged surface: 274.675  Volume: 348.5
  Hydrophobic surface: 499.546  Hydrophilic surface: 165.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00814113
CHEMBRIDGE-ZINC04952520