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PUBCHEM-ZINC05920892

 MMsINC code: MMs03443925
Type: Neutral
Formula: C16H19NO2
SMILES:   O(C(=O)c1ccccc1)C1(CC(NCC1C)C)C#C
InChI:   InChI=1/C16H19NO2/c1-4-16(10-13(3)17-11-12(16)2)19-15(18)14-8-6-5-7-9-14/h1,5-9,12-13,17H,10-11H2,2-3H3/t12-,13+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -3.53356  SlogP: 2.23331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258924  Sterimol/B1: 2.01159  Sterimol/B2: 3.57373  Sterimol/B3: 5.7111
  Sterimol/B4: 7.75463  Sterimol/L: 12.4864 
 
 Surface and Volume Properties
  Accessible surface: 495.316  Positive charged surface: 295.968  Negative charged surface: 199.349  Volume: 267.25
  Hydrophobic surface: 417.594  Hydrophilic surface: 77.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03443926
PUBCHEM-ZINC05920892