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PUBCHEM-ZINC05966850

 MMsINC code: MMs03466642
Type: Neutral
Formula: C17H17ClINO
SMILES:   Ic1cc(ccc1)C1c2cc(O)c(Cl)cc2CCN(C1)C
InChI:   InChI=1/C17H17ClINO/c1-20-6-5-12-8-16(18)17(21)9-14(12)15(10-20)11-3-2-4-13(19)7-11/h2-4,7-9,15,21H,5-6,10H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.686 g/mol  logS: -4.50799  SlogP: 4.26997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182893  Sterimol/B1: 2.38618  Sterimol/B2: 3.88481  Sterimol/B3: 5.49551
  Sterimol/B4: 10.1761  Sterimol/L: 12.044 
 
 Surface and Volume Properties
  Accessible surface: 542.423  Positive charged surface: 281.106  Negative charged surface: 261.318  Volume: 308.375
  Hydrophobic surface: 492.323  Hydrophilic surface: 50.1
 
 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


MMs03466643
PUBCHEM-ZINC05966850