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PUBCHEM-ZINC02000232

 MMsINC code: MMs02842563
Type: Neutral
Formula: C16H19NO3
SMILES:   O(CC(OCCN(C)C)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H19NO3/c1-17(2)9-10-19-16(18)12-20-15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11H,9-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -3.6192  SlogP: 2.3234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0279096  Sterimol/B1: 2.3566  Sterimol/B2: 3.63627  Sterimol/B3: 4.43351
  Sterimol/B4: 4.73968  Sterimol/L: 18.1923 
 
 Surface and Volume Properties
  Accessible surface: 550.478  Positive charged surface: 388.327  Negative charged surface: 151.311  Volume: 278.75
  Hydrophobic surface: 500.904  Hydrophilic surface: 49.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02842564
PUBCHEM-ZINC02000232