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CHEMBRIDGE-ZINC02810310

 MMsINC code: MMs00716926
Type: Neutral
Formula: C25H23ClN2O4
SMILES:   Clc1ccc(cc1NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C25H23ClN2O4/c1-25(2,3)17-11-8-15(9-12-17)22(29)28-21-14-16(10-13-19(21)26)23(30)27-20-7-5-4-6-18(20)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.922 g/mol  logS: -8.04813  SlogP: 5.8403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245684  Sterimol/B1: 2.03051  Sterimol/B2: 4.67981  Sterimol/B3: 4.71903
  Sterimol/B4: 7.0894  Sterimol/L: 21.0141 
 
 Surface and Volume Properties
  Accessible surface: 721.783  Positive charged surface: 385.456  Negative charged surface: 336.327  Volume: 420.375
  Hydrophobic surface: 525.606  Hydrophilic surface: 196.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00716927
CHEMBRIDGE-ZINC02810310