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PUBCHEM-ZINC02009173

 MMsINC code: MMs02848086
Type: Neutral
Formula: C16H19NO3
SMILES:   O(C(=O)C(O)(C#C)c1ccccc1)C1CCN(CC1)C
InChI:   InChI=1/C16H19NO3/c1-3-16(19,13-7-5-4-6-8-13)15(18)20-14-9-11-17(2)12-10-14/h1,4-8,14,19H,9-12H2,2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.93299  SlogP: 1.45631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109151  Sterimol/B1: 3.4177  Sterimol/B2: 3.77068  Sterimol/B3: 4.70699
  Sterimol/B4: 5.49478  Sterimol/L: 15.5601 
 
 Surface and Volume Properties
  Accessible surface: 527.847  Positive charged surface: 346.359  Negative charged surface: 181.488  Volume: 277
  Hydrophobic surface: 468.946  Hydrophilic surface: 58.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02848087
PUBCHEM-ZINC02009173