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IFLAB-ZINC02451113

 MMsINC code: MMs01988496
Type: Neutral
Formula: C16H21NO2
SMILES:   O(CC(O)CNC(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H21NO2/c1-12(2)17-10-15(18)11-19-16-8-7-13-5-3-4-6-14(13)9-16/h3-9,12,15,17-18H,10-11H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.349 g/mol  logS: -3.53196  SlogP: 2.5775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290195  Sterimol/B1: 2.44752  Sterimol/B2: 3.48715  Sterimol/B3: 4.39367
  Sterimol/B4: 4.64809  Sterimol/L: 18.1151 
 
 Surface and Volume Properties
  Accessible surface: 546.665  Positive charged surface: 347.715  Negative charged surface: 187.691  Volume: 273.625
  Hydrophobic surface: 441.8  Hydrophilic surface: 104.865
 
 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


MMs01988497
IFLAB-ZINC02451113