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ENAMINE-ZINC04988775

 MMsINC code: MMs01573025
Type: Neutral
Formula: C20H21ClN2O5
SMILES:   Clc1ccc(nc1)NC(=O)C(OC(=O)c1ccc(OCC2OCCC2)cc1)C
InChI:   InChI=1/C20H21ClN2O5/c1-13(19(24)23-18-9-6-15(21)11-22-18)28-20(25)14-4-7-16(8-5-14)27-12-17-3-2-10-26-17/h4-9,11,13,17H,2-3,10,12H2,1H3,(H,22,23,24)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.85 g/mol  logS: -4.62306  SlogP: 3.4768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223995  Sterimol/B1: 2.31696  Sterimol/B2: 2.79682  Sterimol/B3: 4.82584
  Sterimol/B4: 8.68858  Sterimol/L: 21.4487 
 
 Surface and Volume Properties
  Accessible surface: 711.24  Positive charged surface: 435.154  Negative charged surface: 276.086  Volume: 365.375
  Hydrophobic surface: 584.421  Hydrophilic surface: 126.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.