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CHEMBRIDGE-ZINC02451111

 MMsINC code: MMs00709296
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.156 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: 0.0287742  Sterimol/B1: 2.60537  Sterimol/B2: 3.41213  Sterimol/B3: 4.02617
  Sterimol/B4: 4.56404  Sterimol/L: 18.1927 
 
 Surface and Volume Properties
  Accessible surface: 541.491  Positive charged surface: 347.173  Negative charged surface: 183.413  Volume: 274.375
  Hydrophobic surface: 440.145  Hydrophilic surface: 101.346
 
 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


MMs00709297
CHEMBRIDGE-ZINC02451111