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PUBCHEM-ZINC03684013

 MMsINC code: MMs03041132
Type: Neutral
Formula: C16H23NO2
SMILES:   O(C(=O)CC)C1(CC(N(CC1)C)C)c1ccccc1
InChI:   InChI=1/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)13(2)12-16/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.75322  SlogP: 3.2607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179259  Sterimol/B1: 2.50087  Sterimol/B2: 3.06565  Sterimol/B3: 4.08614
  Sterimol/B4: 8.76256  Sterimol/L: 12.7393 
 
 Surface and Volume Properties
  Accessible surface: 482.194  Positive charged surface: 348.254  Negative charged surface: 133.94  Volume: 271.5
  Hydrophobic surface: 434.869  Hydrophilic surface: 47.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03041133
PUBCHEM-ZINC03684013