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NCID-ZINC01735581

 MMsINC code: MMs02357558
Type: Ionized
Formula: C28H22N2O5-2
SMILES:   O(c1ccc(NC(C(=O)[O-])c2ccccc2)cc1)c1ccc(NC(C(=O)[O-])c2ccccc
2)cc1
InChI:   InChI=1/C28H24N2O5/c31-27(32)25(19-7-3-1-4-8-19)29-21-11-15-23(16-12-21)35-24-17-13-22(14-18-24)30-26(28(33)34)20-9-5-2-6-10-20/h1-18,25-26,29-30H,(H,31,32)(H,33,34)/p-2/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.493 g/mol  logS: -6.80889  SlogP: 3.4761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427167  Sterimol/B1: 2.94749  Sterimol/B2: 3.16865  Sterimol/B3: 5.84448
  Sterimol/B4: 7.1012  Sterimol/L: 23.2329 
 
 Surface and Volume Properties
  Accessible surface: 786.023  Positive charged surface: 382.326  Negative charged surface: 403.697  Volume: 445.875
  Hydrophobic surface: 622.587  Hydrophilic surface: 163.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02357557
NCID-ZINC01735581