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IBS-ZINC04662512

 MMsINC code: MMs01887977
Type: Ionized
Formula: C22H19N2O6-
SMILES:   O(C(C(=O)[O-])C)c1ccc(cc1)\C=C/1\C(=O)N(c2cc(C)c(cc2)C)C(=O)
NC\1=O
InChI:   InChI=1/C22H20N2O6/c1-12-4-7-16(10-13(12)2)24-20(26)18(19(25)23-22(24)29)11-15-5-8-17(9-6-15)30-14(3)21(27)28/h4-11,14H,1-3H3,(H,27,28)(H,23,25,29)/p-1/b18-11-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.402 g/mol  logS: -6.11069  SlogP: 1.48704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408116  Sterimol/B1: 2.34054  Sterimol/B2: 3.77769  Sterimol/B3: 3.89056
  Sterimol/B4: 9.94545  Sterimol/L: 18.1039 
 
 Surface and Volume Properties
  Accessible surface: 660.893  Positive charged surface: 355.782  Negative charged surface: 305.111  Volume: 374.625
  Hydrophobic surface: 421.189  Hydrophilic surface: 239.704
 
 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:


MMs01887976
IBS-ZINC04662512