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OTAVA-ZINC01932987

 MMsINC code: MMs02569104
Type: Neutral
Formula: C20H18ClNO2
SMILES:   Clc1ccc(cc1)C=1Oc2c(cccc2)/C(=N\CC2OCCC2)/C=1
InChI:   InChI=1/C20H18ClNO2/c21-15-9-7-14(8-10-15)20-12-18(22-13-16-4-3-11-23-16)17-5-1-2-6-19(17)24-20/h1-2,5-10,12,16H,3-4,11,13H2/b22-18+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.822 g/mol  logS: -6.07257  SlogP: 4.7416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324248  Sterimol/B1: 2.4478  Sterimol/B2: 3.21473  Sterimol/B3: 3.41805
  Sterimol/B4: 12.0126  Sterimol/L: 14.9731 
 
 Surface and Volume Properties
  Accessible surface: 597.679  Positive charged surface: 349.771  Negative charged surface: 247.908  Volume: 323.375
  Hydrophobic surface: 576.186  Hydrophilic surface: 21.493
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02569105
OTAVA-ZINC01932987