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ENAMINE-ZINC02119581

 MMsINC code: MMs01248065
Type: Neutral
Formula: C16H20NO3+
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)C[NH+]1CCCCC1
InChI:   InChI=1/C16H19NO3/c1-19-13-5-6-14-12(9-16(18)20-15(14)10-13)11-17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.34 g/mol  logS: -3.45862  SlogP: 1.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109312  Sterimol/B1: 2.17618  Sterimol/B2: 3.4831  Sterimol/B3: 4.00095
  Sterimol/B4: 8.7549  Sterimol/L: 14.3217 
 
 Surface and Volume Properties
  Accessible surface: 513.651  Positive charged surface: 381.019  Negative charged surface: 132.632  Volume: 272.25
  Hydrophobic surface: 418.661  Hydrophilic surface: 94.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01248066
ENAMINE-ZINC02119581