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CHEMDIV-ZINC06744443

 MMsINC code: MMs01008688
Type: Neutral
Formula: C23H30ClNO
SMILES:   Clc1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CCC
InChI:   InChI=1/C23H30ClNO/c1-2-15-23(26,20-11-13-21(24)14-12-20)22(19-9-5-3-6-10-19)18-25-16-7-4-8-17-25/h3,5-6,9-14,22,26H,2,4,7-8,15-18H2,1H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.952 g/mol  logS: -5.29036  SlogP: 5.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206792  Sterimol/B1: 2.05171  Sterimol/B2: 3.98742  Sterimol/B3: 4.85272
  Sterimol/B4: 10.7829  Sterimol/L: 15.3842 
 
 Surface and Volume Properties
  Accessible surface: 626.744  Positive charged surface: 411.941  Negative charged surface: 214.803  Volume: 385.75
  Hydrophobic surface: 588.799  Hydrophilic surface: 37.945
 
 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


MMs01008689
CHEMDIV-ZINC06744443