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ENAMINE-ZINC03615697

 MMsINC code: MMs01525100
Type: Neutral
Formula: C19H20ClNO4
SMILES:   Clc1cc(NC(=O)c2ccc(OCC3OCCC3)cc2)ccc1OC
InChI:   InChI=1/C19H20ClNO4/c1-23-18-9-6-14(11-17(18)20)21-19(22)13-4-7-15(8-5-13)25-12-16-3-2-10-24-16/h4-9,11,16H,2-3,10,12H2,1H3,(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.825 g/mol  logS: -4.88494  SlogP: 4.1587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190887  Sterimol/B1: 2.53044  Sterimol/B2: 2.98582  Sterimol/B3: 3.57807
  Sterimol/B4: 5.79483  Sterimol/L: 21.2999 
 
 Surface and Volume Properties
  Accessible surface: 640.658  Positive charged surface: 408.659  Negative charged surface: 231.999  Volume: 336
  Hydrophobic surface: 579.995  Hydrophilic surface: 60.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.