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NCID-ZINC01871817

 MMsINC code: MMs02376520
Type: Neutral
Formula: C19H23NO3
SMILES:   O1CC(C2C(CN3C(C2)c2cc(O)c(OC)cc2CC3)=C1)C=C
InChI:   InChI=1/C19H23NO3/c1-3-12-10-23-11-14-9-20-5-4-13-6-19(22-2)18(21)8-16(13)17(20)7-15(12)14/h3,6,8,11-12,15,17,21H,1,4-5,7,9-10H2,2H3/t12-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -2.25374  SlogP: 3.13167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538177  Sterimol/B1: 2.54167  Sterimol/B2: 3.69591  Sterimol/B3: 4.91102
  Sterimol/B4: 5.95394  Sterimol/L: 15.6057 
 
 Surface and Volume Properties
  Accessible surface: 550.938  Positive charged surface: 410.707  Negative charged surface: 140.23  Volume: 309.125
  Hydrophobic surface: 433.306  Hydrophilic surface: 117.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02376521
NCID-ZINC01871817