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PUBCHEM-ZINC02020348

 MMsINC code: MMs02855741
Type: Ionized
Formula: C16H20NO3+
SMILES:   O1c2c(cc(cc2)C[NH+]2CCOCC2)C(=O)C(C)=C1C
InChI:   InChI=1/C16H19NO3/c1-11-12(2)20-15-4-3-13(9-14(15)16(11)18)10-17-5-7-19-8-6-17/h3-4,9H,5-8,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.34 g/mol  logS: -2.94344  SlogP: 1.2371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802599  Sterimol/B1: 2.26644  Sterimol/B2: 3.87724  Sterimol/B3: 4.04289
  Sterimol/B4: 6.81956  Sterimol/L: 15.3531 
 
 Surface and Volume Properties
  Accessible surface: 518.925  Positive charged surface: 379.391  Negative charged surface: 139.534  Volume: 275.5
  Hydrophobic surface: 447.723  Hydrophilic surface: 71.202
 
 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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Parent related molecule:


MMs02855740
PUBCHEM-ZINC02020348