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FDA-ZINC03831180

 MMsINC code: MMs01727102
Type: Neutral
Formula: C19H21NO3
SMILES:   O1C2C34C(C(N(CC3)CC=C)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -2.1435  SlogP: 1.75427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258266  Sterimol/B1: 3.52942  Sterimol/B2: 4.41466  Sterimol/B3: 4.74633
  Sterimol/B4: 5.30937  Sterimol/L: 13.0511 
 
 Surface and Volume Properties
  Accessible surface: 500.771  Positive charged surface: 360.274  Negative charged surface: 140.497  Volume: 296
  Hydrophobic surface: 332.781  Hydrophilic surface: 167.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01727103
FDA-ZINC03831180