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PUBCHEM-ZINC05973031

 MMsINC code: MMs03468535
Type: Neutral
Formula: C12H25NO4
SMILES:   OC1C(O)C(N(CCCCCC)C1CO)CO
InChI:   InChI=1/C12H25NO4/c1-2-3-4-5-6-13-9(7-14)11(16)12(17)10(13)8-15/h9-12,14-17H,2-8H2,1H3/t9-,10-,11+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.335 g/mol  logS: -0.90175  SlogP: -0.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719887  Sterimol/B1: 3.05933  Sterimol/B2: 3.52583  Sterimol/B3: 4.69467
  Sterimol/B4: 5.04428  Sterimol/L: 14.5177 
 
 Surface and Volume Properties
  Accessible surface: 495.451  Positive charged surface: 430.528  Negative charged surface: 64.923  Volume: 251
  Hydrophobic surface: 323.278  Hydrophilic surface: 172.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03468536
PUBCHEM-ZINC05973031