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CHEMBLOCK-ZINC00716220

 MMsINC code: MMs00507775
Type: Neutral
Formula: C19H25ClN2O5
SMILES:   Clc1cc(cc(OC)c1O)C1NC(=O)NC(C)=C1C(OC(C(C)(C)C)C)=O
InChI:   InChI=1/C19H25ClN2O5/c1-9-14(17(24)27-10(2)19(3,4)5)15(22-18(25)21-9)11-7-12(20)16(23)13(8-11)26-6/h7-8,10,15,23H,1-6H3,(H2,21,22,25)/t10-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.871 g/mol  logS: -4.20001  SlogP: 3.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29908  Sterimol/B1: 2.46009  Sterimol/B2: 4.04995  Sterimol/B3: 5.83959
  Sterimol/B4: 10.1718  Sterimol/L: 13.242 
 
 Surface and Volume Properties
  Accessible surface: 590.032  Positive charged surface: 353.486  Negative charged surface: 236.547  Volume: 364
  Hydrophobic surface: 369.431  Hydrophilic surface: 220.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.