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NCID-ZINC01698620

 MMsINC code: MMs02328888
Type: Neutral
Formula: C21H32ClNO
SMILES:   Clc1ccc(cc1)C(O)(C(CN1CCCCC1)C)C1CCCCC1
InChI:   InChI=1/C21H32ClNO/c1-17(16-23-14-6-3-7-15-23)21(24,18-8-4-2-5-9-18)19-10-12-20(22)13-11-19/h10-13,17-18,24H,2-9,14-16H2,1H3/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.946 g/mol  logS: -5.12014  SlogP: 5.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115275  Sterimol/B1: 1.969  Sterimol/B2: 5.29756  Sterimol/B3: 5.35153
  Sterimol/B4: 8.20637  Sterimol/L: 14.8313 
 
 Surface and Volume Properties
  Accessible surface: 601.442  Positive charged surface: 406.359  Negative charged surface: 195.083  Volume: 359.875
  Hydrophobic surface: 565.438  Hydrophilic surface: 36.004
 
 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


MMs02328889
NCID-ZINC01698620