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CHEMDIV-ZINC02923946

 MMsINC code: MMs00891955
Type: Neutral
Formula: C14H23NO3
SMILES:   O(C)c1cc(OC)ccc1CNCCCOCC
InChI:   InChI=1/C14H23NO3/c1-4-18-9-5-8-15-11-12-6-7-13(16-2)10-14(12)17-3/h6-7,10,15H,4-5,8-9,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.89776  SlogP: 2.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516444  Sterimol/B1: 2.09361  Sterimol/B2: 3.58507  Sterimol/B3: 4.85969
  Sterimol/B4: 5.85933  Sterimol/L: 18.856 
 
 Surface and Volume Properties
  Accessible surface: 559.929  Positive charged surface: 473.911  Negative charged surface: 86.0177  Volume: 271.5
  Hydrophobic surface: 497.983  Hydrophilic surface: 61.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00891956
CHEMDIV-ZINC02923946