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PUBCHEM-ZINC06887947

 MMsINC code: MMs03891104
Type: Ionized
Formula: C22H18NO6-
SMILES:   O(C)c1cc(N2C(C)=C(C(OC)=O)\C(=C\c3ccc(cc3)C(=O)[O-])\C2=O)cc
c1
InChI:   InChI=1/C22H19NO6/c1-13-19(22(27)29-3)18(11-14-7-9-15(10-8-14)21(25)26)20(24)23(13)16-5-4-6-17(12-16)28-2/h4-12H,1-3H3,(H,25,26)/p-1/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.387 g/mol  logS: -5.18985  SlogP: 1.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454811  Sterimol/B1: 2.3463  Sterimol/B2: 2.99788  Sterimol/B3: 4.48659
  Sterimol/B4: 6.84894  Sterimol/L: 18.8947 
 
 Surface and Volume Properties
  Accessible surface: 628.781  Positive charged surface: 379.599  Negative charged surface: 249.181  Volume: 363.875
  Hydrophobic surface: 471.344  Hydrophilic surface: 157.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03891103
PUBCHEM-ZINC06887947