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CHEMBRIDGE-ZINC02949121

 MMsINC code: MMs00743090
Type: Ionized
Formula: C25H20ClN2O4-
SMILES:   Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(Cc1ccccc1)C(=O)[O-
]
InChI:   InChI=1/C25H21ClN2O4/c26-20-13-11-18(12-14-20)15-21(27-23(29)19-9-5-2-6-10-19)24(30)28-22(25(31)32)16-17-7-3-1-4-8-17/h1-15,22H,16H2,(H,27,29)(H,28,30)(H,31,32)/p-1/b21-15-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.898 g/mol  logS: -6.8628  SlogP: 2.58827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176762  Sterimol/B1: 2.63605  Sterimol/B2: 6.881  Sterimol/B3: 7.03456
  Sterimol/B4: 7.54193  Sterimol/L: 15.5392 
 
 Surface and Volume Properties
  Accessible surface: 726.975  Positive charged surface: 347.604  Negative charged surface: 379.371  Volume: 419.875
  Hydrophobic surface: 593.623  Hydrophilic surface: 133.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00743089
CHEMBRIDGE-ZINC02949121