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IBS-ZINC04084870

 MMsINC code: MMs01879343
Type: Ionized
Formula: C21H18NO7-
SMILES:   O\1c2c(ccc(OCC(=O)NC(C(=O)[O-])C)c2)C(=O)/C/1=C\c1ccc(OC)cc1
InChI:   InChI=1/C21H19NO7/c1-12(21(25)26)22-19(23)11-28-15-7-8-16-17(10-15)29-18(20(16)24)9-13-3-5-14(27-2)6-4-13/h3-10,12H,11H2,1-2H3,(H,22,23)(H,25,26)/p-1/b18-9-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.375 g/mol  logS: -5.40532  SlogP: 0.9448  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0153106  Sterimol/B1: 2.35186  Sterimol/B2: 2.75393  Sterimol/B3: 4.23881
  Sterimol/B4: 7.85973  Sterimol/L: 22.8048 
 
 Surface and Volume Properties
  Accessible surface: 684.67  Positive charged surface: 407.249  Negative charged surface: 277.421  Volume: 358
  Hydrophobic surface: 479.179  Hydrophilic surface: 205.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01879342
IBS-ZINC04084870