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OTAVA-ZINC01992203

 MMsINC code: MMs02578790
Type: Neutral
Formula: C19H19NO3
SMILES:   O1c2c(cc(OC)cc2)/C(=N/CC(O)C)/C=C1c1ccccc1
InChI:   InChI=1/C19H19NO3/c1-13(21)12-20-17-11-19(14-6-4-3-5-7-14)23-18-9-8-15(22-2)10-16(17)18/h3-11,13,21H,12H2,1-2H3/b20-17+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.81831  SlogP: 3.2986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216566  Sterimol/B1: 2.12923  Sterimol/B2: 2.64009  Sterimol/B3: 3.3176
  Sterimol/B4: 11.1137  Sterimol/L: 15.7653 
 
 Surface and Volume Properties
  Accessible surface: 571.929  Positive charged surface: 374.52  Negative charged surface: 197.409  Volume: 304.75
  Hydrophobic surface: 482.763  Hydrophilic surface: 89.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.