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ENAMINE-ZINC00246443

 MMsINC code: MMs01227576
Type: Neutral
Formula: C15H25NO2
SMILES:   O(CC(O)CNC(C)(C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C15H25NO2/c1-11-6-7-14(8-12(11)2)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -2.92913  SlogP: 2.43124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386503  Sterimol/B1: 2.7049  Sterimol/B2: 3.55805  Sterimol/B3: 3.68874
  Sterimol/B4: 5.26306  Sterimol/L: 16.9469 
 
 Surface and Volume Properties
  Accessible surface: 542.151  Positive charged surface: 363.016  Negative charged surface: 179.136  Volume: 277
  Hydrophobic surface: 426.738  Hydrophilic surface: 115.413
 
 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


MMs01227577
ENAMINE-ZINC00246443