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NCID-ZINC05893130

 MMsINC code: MMs02511056
Type: Neutral
Formula: C18H19NO4
SMILES:   O1C2C(OCC3ON=C(C3C1)c1ccc(OC)cc1)C=CC=C2
InChI:   InChI=1/C18H19NO4/c1-20-13-8-6-12(7-9-13)18-14-10-21-15-4-2-3-5-16(15)22-11-17(14)23-19-18/h2-9,14-17H,10-11H2,1H3/t14-,15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.46764  SlogP: 2.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510464  Sterimol/B1: 3.21062  Sterimol/B2: 3.78996  Sterimol/B3: 3.80791
  Sterimol/B4: 6.20815  Sterimol/L: 15.8723 
 
 Surface and Volume Properties
  Accessible surface: 532.183  Positive charged surface: 358.366  Negative charged surface: 173.817  Volume: 296.125
  Hydrophobic surface: 439.745  Hydrophilic surface: 92.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.