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CHEMDIV-ZINC06744154

 MMsINC code: MMs01008602
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1005 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: 0.250024  Sterimol/B1: 2.99164  Sterimol/B2: 3.65819  Sterimol/B3: 4.55674
  Sterimol/B4: 7.92668  Sterimol/L: 13.5744 
 
 Surface and Volume Properties
  Accessible surface: 581.365  Positive charged surface: 358.318  Negative charged surface: 223.047  Volume: 346.625
  Hydrophobic surface: 545.726  Hydrophilic surface: 35.639
 
 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


MMs01008603
CHEMDIV-ZINC06744154