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IBS-ZINC02436244

 MMsINC code: MMs01863607
Type: Neutral
Formula: C13H21NO4
SMILES:   O(C)c1ccc(OC)cc1CNCCOCCO
InChI:   InChI=1/C13H21NO4/c1-16-12-3-4-13(17-2)11(9-12)10-14-5-7-18-8-6-15/h3-4,9,14-15H,5-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.314 g/mol  logS: -1.16624  SlogP: 1.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107852  Sterimol/B1: 2.51609  Sterimol/B2: 3.53887  Sterimol/B3: 4.01368
  Sterimol/B4: 8.81705  Sterimol/L: 14.0751 
 
 Surface and Volume Properties
  Accessible surface: 544.656  Positive charged surface: 461.524  Negative charged surface: 83.1321  Volume: 259.625
  Hydrophobic surface: 459.917  Hydrophilic surface: 84.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01863608
IBS-ZINC02436244