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PUBCHEM-ZINC05973674

 MMsINC code: MMs03469279
Type: Neutral
Formula: C13H29NO3
SMILES:   O(C(OCCCC)C(NCCO)C)CCCC
InChI:   InChI=1/C13H29NO3/c1-4-6-10-16-13(17-11-7-5-2)12(3)14-8-9-15/h12-15H,4-11H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.379 g/mol  logS: -1.73656  SlogP: 1.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590251  Sterimol/B1: 2.26513  Sterimol/B2: 2.86723  Sterimol/B3: 3.23996
  Sterimol/B4: 10.4837  Sterimol/L: 15.6925 
 
 Surface and Volume Properties
  Accessible surface: 577.267  Positive charged surface: 463.4  Negative charged surface: 113.868  Volume: 277.75
  Hydrophobic surface: 441.343  Hydrophilic surface: 135.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03469280
PUBCHEM-ZINC05973674