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PUBCHEM-ZINC04824108

 MMsINC code: MMs03175641
Type: Ionized
Formula: C18H16NO7-
SMILES:   O(C(=O)C)c1cc(C(=O)[O-])c(NC(=O)COc2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H17NO7/c1-11(20)26-14-7-8-16(15(9-14)18(22)23)19-17(21)10-25-13-5-3-12(24-2)4-6-13/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.326 g/mol  logS: -4.06544  SlogP: 1.0015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00802618  Sterimol/B1: 2.81651  Sterimol/B2: 3.09646  Sterimol/B3: 4.18919
  Sterimol/B4: 5.79898  Sterimol/L: 21.7121 
 
 Surface and Volume Properties
  Accessible surface: 623.935  Positive charged surface: 362.214  Negative charged surface: 261.721  Volume: 319.75
  Hydrophobic surface: 445.478  Hydrophilic surface: 178.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03175640
PUBCHEM-ZINC04824108