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IBS-ZINC04836860

 MMsINC code: MMs01899986
Type: Neutral
Formula: C14H19NO2
SMILES:   OC1(CCN(CC1C)C)C(=O)c1ccccc1
InChI:   InChI=1/C14H19NO2/c1-11-10-15(2)9-8-14(11,17)13(16)12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3/t11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -2.13929  SlogP: 1.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188591  Sterimol/B1: 2.14825  Sterimol/B2: 2.29659  Sterimol/B3: 4.9804
  Sterimol/B4: 5.97928  Sterimol/L: 13.4033 
 
 Surface and Volume Properties
  Accessible surface: 442.497  Positive charged surface: 319.458  Negative charged surface: 123.038  Volume: 236.625
  Hydrophobic surface: 380.376  Hydrophilic surface: 62.121
 
 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


MMs01899987
IBS-ZINC04836860