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AURORAFEINCHEMIE-ZINC05240643

 MMsINC code: MMs00472997
Type: Neutral
Formula: C20H27ClN2O3
SMILES:   Clc1cc(cc(OC)c1OCC(=O)N)CNC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H27ClN2O3/c1-25-17-6-15(5-16(21)19(17)26-11-18(22)24)10-23-20-7-12-2-13(8-20)4-14(3-12)9-20/h5-6,12-14,23H,2-4,7-11H2,1H3,(H2,22,24)/t12-,13+,14-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.9 g/mol  logS: -5.06547  SlogP: 3.5375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550901  Sterimol/B1: 2.3285  Sterimol/B2: 3.69189  Sterimol/B3: 4.09936
  Sterimol/B4: 8.33373  Sterimol/L: 18.5566 
 
 Surface and Volume Properties
  Accessible surface: 632.746  Positive charged surface: 453.895  Negative charged surface: 178.851  Volume: 355.875
  Hydrophobic surface: 495.206  Hydrophilic surface: 137.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00472998
AURORAFEINCHEMIE-ZINC05240643