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OTAVA-ZINC01992778

 MMsINC code: MMs02579039
Type: Neutral
Formula: C21H23NO3
SMILES:   O1c2c(cc(OCC)cc2)/C(=N\CC(O)C)/C=C1c1ccc(cc1)C
InChI:   InChI=1/C21H23NO3/c1-4-24-17-9-10-20-18(11-17)19(22-13-15(3)23)12-21(25-20)16-7-5-14(2)6-8-16/h5-12,15,23H,4,13H2,1-3H3/b22-19+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -5.61944  SlogP: 3.99712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188953  Sterimol/B1: 2.83905  Sterimol/B2: 3.13433  Sterimol/B3: 4.49618
  Sterimol/B4: 8.29788  Sterimol/L: 18.4366 
 
 Surface and Volume Properties
  Accessible surface: 641.155  Positive charged surface: 422.722  Negative charged surface: 218.433  Volume: 341.875
  Hydrophobic surface: 532.118  Hydrophilic surface: 109.037
 
 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


MMs02579040
OTAVA-ZINC01992778