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PUBCHEM-ZINC05842040

 MMsINC code: MMs03411309
Type: Neutral
Formula: C15H33NO3
SMILES:   OC(CCCCCC(N(CCO)CCO)C)CCC
InChI:   InChI=1/C15H33NO3/c1-3-7-15(19)9-6-4-5-8-14(2)16(10-12-17)11-13-18/h14-15,17-19H,3-13H2,1-2H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.433 g/mol  logS: -1.57452  SlogP: 1.773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916251  Sterimol/B1: 3.61861  Sterimol/B2: 4.39758  Sterimol/B3: 5.1884
  Sterimol/B4: 5.21585  Sterimol/L: 17.1037 
 
 Surface and Volume Properties
  Accessible surface: 594.376  Positive charged surface: 495.157  Negative charged surface: 99.2188  Volume: 307.5
  Hydrophobic surface: 431.392  Hydrophilic surface: 162.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03411310
PUBCHEM-ZINC05842040