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PUBCHEM-ZINC05996661

 MMsINC code: MMs03480689
Type: Neutral
Formula: C18H17NO3
SMILES:   OC1C=Cc2c(ccc3c4c(ccc23)/C(=N/OC)/CC4)C1O
InChI:   InChI=1/C18H17NO3/c1-22-19-16-8-6-12-10-3-5-15-13(7-9-17(20)18(15)21)11(10)2-4-14(12)16/h2-5,7,9,17-18,20-21H,6,8H2,1H3/b19-16+/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -4.05771  SlogP: 2.65307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346472  Sterimol/B1: 2.89623  Sterimol/B2: 3.42327  Sterimol/B3: 3.70143
  Sterimol/B4: 5.85793  Sterimol/L: 16.6763 
 
 Surface and Volume Properties
  Accessible surface: 534.972  Positive charged surface: 372.272  Negative charged surface: 151.571  Volume: 283.25
  Hydrophobic surface: 406.078  Hydrophilic surface: 128.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.