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CHEMBLOCK-ZINC03626593

 MMsINC code: MMs00538887
Type: Neutral
Formula: C20H22ClNO4
SMILES:   Clc1ccc(cc1)C(NC(=O)COc1ccccc1C(C)C)CC(O)=O
InChI:   InChI=1/C20H22ClNO4/c1-13(2)16-5-3-4-6-18(16)26-12-19(23)22-17(11-20(24)25)14-7-9-15(21)10-8-14/h3-10,13,17H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.852 g/mol  logS: -5.17869  SlogP: 4.2699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142188  Sterimol/B1: 3.91328  Sterimol/B2: 4.32487  Sterimol/B3: 5.16346
  Sterimol/B4: 8.35943  Sterimol/L: 14.6224 
 
 Surface and Volume Properties
  Accessible surface: 660.777  Positive charged surface: 366.06  Negative charged surface: 294.717  Volume: 355.75
  Hydrophobic surface: 496.421  Hydrophilic surface: 164.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00538888
CHEMBLOCK-ZINC03626593