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CHEMBLOCK-ZINC04618963

 MMsINC code: MMs00562506
Type: Neutral
Formula: C22H31ClN2O3
SMILES:   Clc1cc(cc(OC)c1OCC(=O)N)CNC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H31ClN2O3/c1-13(22-8-14-3-15(9-22)5-16(4-14)10-22)25-11-17-6-18(23)21(19(7-17)27-2)28-12-20(24)26/h6-7,13-16,25H,3-5,8-12H2,1-2H3,(H2,24,26)/t13-,14-,15+,16-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=103.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.954 g/mol  logS: -6.28392  SlogP: 4.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750545  Sterimol/B1: 2.09294  Sterimol/B2: 2.95767  Sterimol/B3: 5.16528
  Sterimol/B4: 8.03125  Sterimol/L: 19.0329 
 
 Surface and Volume Properties
  Accessible surface: 676.002  Positive charged surface: 483.537  Negative charged surface: 192.465  Volume: 390.625
  Hydrophobic surface: 521.152  Hydrophilic surface: 154.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00562507
CHEMBLOCK-ZINC04618963