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NCID-ZINC05194502

 MMsINC code: MMs02447435
Type: Neutral
Formula: C16H19NO3
SMILES:   O(C(=O)C(O)(C#CC)c1ccccc1)C1CCN(C1)C
InChI:   InChI=1/C16H19NO3/c1-3-10-16(19,13-7-5-4-6-8-13)15(18)20-14-9-11-17(2)12-14/h4-8,14,19H,9,11-12H2,1-2H3/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -3.06162  SlogP: 1.45631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923531  Sterimol/B1: 2.24377  Sterimol/B2: 3.75935  Sterimol/B3: 4.018
  Sterimol/B4: 9.07809  Sterimol/L: 14.1067 
 
 Surface and Volume Properties
  Accessible surface: 547.353  Positive charged surface: 371.203  Negative charged surface: 176.15  Volume: 277.75
  Hydrophobic surface: 462.306  Hydrophilic surface: 85.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02447436
NCID-ZINC05194502