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CHEMBRIDGE-ZINC03001595

 MMsINC code: MMs00750117
Type: Neutral
Formula: C25H22N2O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1)C(O)=O
InChI:   InChI=1/C25H22N2O5/c28-20-13-11-18(12-14-20)16-22(25(31)32)27-24(30)21(15-17-7-3-1-4-8-17)26-23(29)19-9-5-2-6-10-19/h1-15,22,28H,16H2,(H,26,29)(H,27,30)(H,31,32)/b21-15-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.46 g/mol  logS: -5.50611  SlogP: 2.97517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180416  Sterimol/B1: 2.95484  Sterimol/B2: 3.6595  Sterimol/B3: 6.48463
  Sterimol/B4: 9.61021  Sterimol/L: 15.8798 
 
 Surface and Volume Properties
  Accessible surface: 712.524  Positive charged surface: 384.526  Negative charged surface: 327.998  Volume: 404.375
  Hydrophobic surface: 525.883  Hydrophilic surface: 186.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00750118
CHEMBRIDGE-ZINC03001595