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OTAVA-ZINC01933146

 MMsINC code: MMs02569192
Type: Neutral
Formula: C20H21NO4
SMILES:   O1c2c(cccc2)/C(=N/CC(O)C)/C=C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H21NO4/c1-13(22)12-21-16-11-19(25-17-7-5-4-6-15(16)17)14-8-9-18(23-2)20(10-14)24-3/h4-11,13,22H,12H2,1-3H3/b21-16+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -4.86869  SlogP: 3.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025131  Sterimol/B1: 2.05477  Sterimol/B2: 2.60602  Sterimol/B3: 3.36761
  Sterimol/B4: 11.2749  Sterimol/L: 14.7797 
 
 Surface and Volume Properties
  Accessible surface: 619.129  Positive charged surface: 439.993  Negative charged surface: 179.136  Volume: 331.875
  Hydrophobic surface: 521.859  Hydrophilic surface: 97.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02569193
OTAVA-ZINC01933146