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CHEMDIV-ZINC06744145

 MMsINC code: MMs01008600
Type: Neutral
Formula: C21H26ClNO
SMILES:   Clc1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C21H26ClNO/c1-21(24,18-10-12-19(22)13-11-18)20(17-8-4-2-5-9-17)16-23-14-6-3-7-15-23/h2,4-5,8-13,20,24H,3,6-7,14-16H2,1H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.898 g/mol  logS: -4.57337  SlogP: 5.1287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260652  Sterimol/B1: 3.08953  Sterimol/B2: 3.63419  Sterimol/B3: 4.5517
  Sterimol/B4: 7.99587  Sterimol/L: 13.4886 
 
 Surface and Volume Properties
  Accessible surface: 587.007  Positive charged surface: 361.073  Negative charged surface: 225.934  Volume: 351.5
  Hydrophobic surface: 551.807  Hydrophilic surface: 35.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01008601
CHEMDIV-ZINC06744145