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IFLAB-ZINC04305226

 MMsINC code: MMs02038277
Type: Neutral
Formula: C15H25NO2
SMILES:   O(CC(O)CNC(C)C)c1cc(cc(C)c1C)C
InChI:   InChI=1/C15H25NO2/c1-10(2)16-8-14(17)9-18-15-7-11(3)6-12(4)13(15)5/h6-7,10,14,16-17H,8-9H2,1-5H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -2.76239  SlogP: 2.34956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407453  Sterimol/B1: 1.97245  Sterimol/B2: 3.14502  Sterimol/B3: 3.80962
  Sterimol/B4: 7.70257  Sterimol/L: 16.7788 
 
 Surface and Volume Properties
  Accessible surface: 551.507  Positive charged surface: 386.652  Negative charged surface: 164.855  Volume: 277.875
  Hydrophobic surface: 457.678  Hydrophilic surface: 93.829
 
 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


MMs02038278
IFLAB-ZINC04305226