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OTAVA-ZINC01961654

 MMsINC code: MMs02573431
Type: Neutral
Formula: C21H20ClNO2
SMILES:   Clc1ccc(cc1)C=1Oc2c(cc(cc2)C)/C(=N\CC2OCCC2)/C=1
InChI:   InChI=1/C21H20ClNO2/c1-14-4-9-20-18(11-14)19(23-13-17-3-2-10-24-17)12-21(25-20)15-5-7-16(22)8-6-15/h4-9,11-12,17H,2-3,10,13H2,1H3/b23-19+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.849 g/mol  logS: -6.54649  SlogP: 5.05002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400934  Sterimol/B1: 2.12612  Sterimol/B2: 3.34584  Sterimol/B3: 3.4619
  Sterimol/B4: 13.7836  Sterimol/L: 14.6765 
 
 Surface and Volume Properties
  Accessible surface: 626.592  Positive charged surface: 374.691  Negative charged surface: 251.901  Volume: 340.25
  Hydrophobic surface: 605.877  Hydrophilic surface: 20.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02573432
OTAVA-ZINC01961654