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AURORAFEINCHEMIE-ZINC04071759

 MMsINC code: MMs00465523
Type: Neutral
Formula: C17H23NO2
SMILES:   O(CC(O)CNC(C)(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H23NO2/c1-17(2,3)18-11-14(19)12-20-16-10-6-8-13-7-4-5-9-15(13)16/h4-10,14,18-19H,11-12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -3.85917  SlogP: 2.9676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389624  Sterimol/B1: 2.36791  Sterimol/B2: 4.36292  Sterimol/B3: 4.87207
  Sterimol/B4: 5.50967  Sterimol/L: 17.0435 
 
 Surface and Volume Properties
  Accessible surface: 550.823  Positive charged surface: 349.28  Negative charged surface: 191.55  Volume: 288.5
  Hydrophobic surface: 439.554  Hydrophilic surface: 111.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00465524
AURORAFEINCHEMIE-ZINC04071759