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OTAVA-ZINC01992195

 MMsINC code: MMs02578785
Type: Tautomer
Formula: C18H17NO3
SMILES:   O1c2c(cc(OC)cc2)/C(=N/CCO)/C=C1c1ccccc1
InChI:   InChI=1/C18H17NO3/c1-21-14-7-8-17-15(11-14)16(19-9-10-20)12-18(22-17)13-5-3-2-4-6-13/h2-8,11-12,20H,9-10H2,1H3/b19-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -4.4911  SlogP: 2.9101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195153  Sterimol/B1: 2.32567  Sterimol/B2: 2.75325  Sterimol/B3: 3.03895
  Sterimol/B4: 8.46659  Sterimol/L: 16.2066 
 
 Surface and Volume Properties
  Accessible surface: 542.358  Positive charged surface: 364.908  Negative charged surface: 177.45  Volume: 286.125
  Hydrophobic surface: 464.441  Hydrophilic surface: 77.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02578784
OTAVA-ZINC01992195