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CHEMBRIDGE-ZINC04819407

 MMsINC code: MMs00791438
Type: Neutral
Formula: C22H27ClN2O4
SMILES:   Clc1cc(N2CCN(CC2)CC(O)COCC2Oc3c(OC2)cccc3)ccc1
InChI:   InChI=1/C22H27ClN2O4/c23-17-4-3-5-18(12-17)25-10-8-24(9-11-25)13-19(26)14-27-15-20-16-28-21-6-1-2-7-22(21)29-20/h1-7,12,19-20,26H,8-11,13-16H2/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=183.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.921 g/mol  logS: -4.07735  SlogP: 2.6795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224753  Sterimol/B1: 3.12021  Sterimol/B2: 3.55028  Sterimol/B3: 3.7164
  Sterimol/B4: 7.21293  Sterimol/L: 22.0287 
 
 Surface and Volume Properties
  Accessible surface: 729.314  Positive charged surface: 478.836  Negative charged surface: 250.478  Volume: 394.125
  Hydrophobic surface: 649.559  Hydrophilic surface: 79.755
 
 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


MMs00791439
CHEMBRIDGE-ZINC04819407