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CHEMBRIDGE-ZINC04865546

 MMsINC code: MMs00804763
Type: Ionized
Formula: C21H17N2O7-
SMILES:   O(CC(=O)[O-])c1ccc(cc1)\C=C/1\C(=O)N(c2ccc(OCC)cc2)C(=O)NC\1
=O
InChI:   InChI=1/C21H18N2O7/c1-2-29-15-9-5-14(6-10-15)23-20(27)17(19(26)22-21(23)28)11-13-3-7-16(8-4-13)30-12-18(24)25/h3-11H,2,12H2,1H3,(H,24,25)(H,22,26,28)/p-1/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.374 g/mol  logS: -5.21323  SlogP: 0.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481647  Sterimol/B1: 3.22322  Sterimol/B2: 3.76783  Sterimol/B3: 3.87136
  Sterimol/B4: 10.7012  Sterimol/L: 15.7875 
 
 Surface and Volume Properties
  Accessible surface: 676.147  Positive charged surface: 383.643  Negative charged surface: 292.504  Volume: 363.625
  Hydrophobic surface: 406.126  Hydrophilic surface: 270.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00804762
CHEMBRIDGE-ZINC04865546