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ENAMINE-ZINC04949340

 MMsINC code: MMs01569465
Type: Neutral
Formula: C19H26ClNO
SMILES:   Clc1ccc(cc1)C(O)(CNC12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C19H26ClNO/c1-18(22,16-2-4-17(20)5-3-16)12-21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,21-22H,6-12H2,1H3/t13-,14+,15-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.876 g/mol  logS: -4.81082  SlogP: 4.4174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121614  Sterimol/B1: 2.17382  Sterimol/B2: 2.40755  Sterimol/B3: 4.86061
  Sterimol/B4: 6.73614  Sterimol/L: 15.4218 
 
 Surface and Volume Properties
  Accessible surface: 545.585  Positive charged surface: 344.874  Negative charged surface: 200.711  Volume: 315.125
  Hydrophobic surface: 488.182  Hydrophilic surface: 57.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01569466
ENAMINE-ZINC04949340