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IBS-ZINC02098976

 MMsINC code: MMs01784447
Type: Ionized
Formula: C20H16NO6-
SMILES:   O1c2c(ccc(O)c2C)C(=CC1=O)CC(=O)NC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C20H17NO6/c1-11-15(22)8-7-14-13(10-17(24)27-19(11)14)9-16(23)21-18(20(25)26)12-5-3-2-4-6-12/h2-8,10,18,22H,9H2,1H3,(H,21,23)(H,25,26)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.349 g/mol  logS: -4.65779  SlogP: 1.09602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676072  Sterimol/B1: 3.25879  Sterimol/B2: 3.89064  Sterimol/B3: 4.48721
  Sterimol/B4: 6.29359  Sterimol/L: 15.1048 
 
 Surface and Volume Properties
  Accessible surface: 603.546  Positive charged surface: 317.138  Negative charged surface: 286.409  Volume: 331.625
  Hydrophobic surface: 396.573  Hydrophilic surface: 206.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01784446
IBS-ZINC02098976