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NCID-ZINC01698658

 MMsINC code: MMs02328963
Type: Neutral
Formula: C21H26ClNO
SMILES:   Clc1cc(ccc1)C(O)(Cc1ccccc1)CCN1CCCCC1
InChI:   InChI=1/C21H26ClNO/c22-20-11-7-10-19(16-20)21(24,17-18-8-3-1-4-9-18)12-15-23-13-5-2-6-14-23/h1,3-4,7-11,16,24H,2,5-6,12-15,17H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.898 g/mol  logS: -4.57337  SlogP: 4.95777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101024  Sterimol/B1: 3.67422  Sterimol/B2: 3.77181  Sterimol/B3: 3.86616
  Sterimol/B4: 6.71138  Sterimol/L: 16.4944 
 
 Surface and Volume Properties
  Accessible surface: 586.338  Positive charged surface: 374.805  Negative charged surface: 211.534  Volume: 348.625
  Hydrophobic surface: 560.462  Hydrophilic surface: 25.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02328964
NCID-ZINC01698658