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IBS-ZINC04084870

 MMsINC code: MMs01879342
Type: Neutral
Formula: C21H19NO7
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)/b18-9-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.383 g/mol  logS: -5.14487  SlogP: 2.2795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0101553  Sterimol/B1: 2.16745  Sterimol/B2: 3.22676  Sterimol/B3: 3.90864
  Sterimol/B4: 7.77975  Sterimol/L: 22.4767 
 
 Surface and Volume Properties
  Accessible surface: 686.678  Positive charged surface: 423.45  Negative charged surface: 263.228  Volume: 358.375
  Hydrophobic surface: 466.403  Hydrophilic surface: 220.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01879343
IBS-ZINC04084870