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CHEMBRIDGE-ZINC04820206

 MMsINC code: MMs00792477
Type: Tautomer
Formula: C21H20ClNO5
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CCOC)C(=O)C/1=O)c1cc(OC)ccc1
InChI:   InChI=1/C21H20ClNO5/c1-27-11-10-23-18(14-4-3-5-16(12-14)28-2)17(20(25)21(23)26)19(24)13-6-8-15(22)9-7-13/h3-9,12,18,24H,10-11H2,1-2H3/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.846 g/mol  logS: -4.78991  SlogP: 3.5122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257064  Sterimol/B1: 3.46477  Sterimol/B2: 5.30539  Sterimol/B3: 5.31955
  Sterimol/B4: 6.21635  Sterimol/L: 14.5538 
 
 Surface and Volume Properties
  Accessible surface: 616.032  Positive charged surface: 396.082  Negative charged surface: 219.95  Volume: 366.625
  Hydrophobic surface: 497.192  Hydrophilic surface: 118.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00792474
CHEMBRIDGE-ZINC04820206