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AURORAFEINCHEMIE-ZINC03956919

 MMsINC code: MMs00458659
Type: Neutral
Formula: C19H20ClNO4
SMILES:   Clc1ccc(cc1)C(=O)NCCc1ccc(OC(C(O)=O)(C)C)cc1
InChI:   InChI=1/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.825 g/mol  logS: -4.79531  SlogP: 3.55447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427335  Sterimol/B1: 2.22502  Sterimol/B2: 3.21554  Sterimol/B3: 5.13408
  Sterimol/B4: 5.16535  Sterimol/L: 20.7623 
 
 Surface and Volume Properties
  Accessible surface: 626.978  Positive charged surface: 336.274  Negative charged surface: 290.704  Volume: 333.125
  Hydrophobic surface: 468.726  Hydrophilic surface: 158.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00458660
AURORAFEINCHEMIE-ZINC03956919