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CHEMBRIDGE-ZINC04988783

 MMsINC code: MMs00820861
Type: Neutral
Formula: C19H22ClNO
SMILES:   Clc1ccc(Oc2cc(ccc2)CN2CC(CCC2)C)cc1
InChI:   InChI=1/C19H22ClNO/c1-15-4-3-11-21(13-15)14-16-5-2-6-19(12-16)22-18-9-7-17(20)8-10-18/h2,5-10,12,15H,3-4,11,13-14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.844 g/mol  logS: -4.72925  SlogP: 5.6306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552891  Sterimol/B1: 3.52887  Sterimol/B2: 3.58054  Sterimol/B3: 4.0633
  Sterimol/B4: 4.40789  Sterimol/L: 18.6964 
 
 Surface and Volume Properties
  Accessible surface: 583.538  Positive charged surface: 360.393  Negative charged surface: 223.146  Volume: 318.75
  Hydrophobic surface: 555.375  Hydrophilic surface: 28.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00820862
CHEMBRIDGE-ZINC04988783