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IBS-ZINC04088958

 MMsINC code: MMs01879958
Type: Ionized
Formula: C21H16NO8-
SMILES:   O\1c2c(ccc(OCC(=O)NC(C(=O)[O-])C)c2)C(=O)/C/1=C\c1cc2OCOc2cc
1
InChI:   InChI=1/C21H17NO8/c1-11(21(25)26)22-19(23)9-27-13-3-4-14-16(8-13)30-18(20(14)24)7-12-2-5-15-17(6-12)29-10-28-15/h2-8,11H,9-10H2,1H3,(H,22,23)(H,25,26)/p-1/b18-7-/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.358 g/mol  logS: -5.31004  SlogP: 0.6649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0164545  Sterimol/B1: 2.40504  Sterimol/B2: 3.65598  Sterimol/B3: 3.90584
  Sterimol/B4: 7.7559  Sterimol/L: 21.2089 
 
 Surface and Volume Properties
  Accessible surface: 677.56  Positive charged surface: 391.654  Negative charged surface: 285.906  Volume: 354.875
  Hydrophobic surface: 425.749  Hydrophilic surface: 251.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01879957
IBS-ZINC04088958