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IBS-ZINC04085349

 MMsINC code: MMs01879557
Type: Ionized
Formula: C21H18NO7-
SMILES:   O\1c2c(ccc(OCC(=O)NC(C(=O)[O-])C)c2)C(=O)/C/1=C\c1cc(OC)ccc1
InChI:   InChI=1/C21H19NO7/c1-12(21(25)26)22-19(23)11-28-15-6-7-16-17(10-15)29-18(20(16)24)9-13-4-3-5-14(8-13)27-2/h3-10,12H,11H2,1-2H3,(H,22,23)(H,25,26)/p-1/b18-9-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.329 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: 0.0187756  Sterimol/B1: 2.4417  Sterimol/B2: 3.82707  Sterimol/B3: 3.97262
  Sterimol/B4: 7.95131  Sterimol/L: 21.0051 
 
 Surface and Volume Properties
  Accessible surface: 692.532  Positive charged surface: 411.735  Negative charged surface: 280.797  Volume: 358.875
  Hydrophobic surface: 484.11  Hydrophilic surface: 208.422
 
 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:


MMs01879556
IBS-ZINC04085349