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CHEMBRIDGE-ZINC02648330

 MMsINC code: MMs00712841
Type: Neutral
Formula: C14H21NO2
SMILES:   O(CC=C)c1cc(ccc1)CNC(CO)(C)C
InChI:   InChI=1/C14H21NO2/c1-4-8-17-13-7-5-6-12(9-13)10-15-14(2,3)11-16/h4-7,9,15-16H,1,8,10-11H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.12387  SlogP: 2.3783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625494  Sterimol/B1: 3.09052  Sterimol/B2: 3.95682  Sterimol/B3: 4.08158
  Sterimol/B4: 4.8107  Sterimol/L: 15.9469 
 
 Surface and Volume Properties
  Accessible surface: 514.099  Positive charged surface: 340.471  Negative charged surface: 173.629  Volume: 253.875
  Hydrophobic surface: 350.664  Hydrophilic surface: 163.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00712842
CHEMBRIDGE-ZINC02648330