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NCID-ZINC04759178

 MMsINC code: MMs02401223
Type: Neutral
Formula: C12H23NO5
SMILES:   O1C(OCC1C(N)C(O)C1OC(OC1)(C)C)(C)C
InChI:   InChI=1/C12H23NO5/c1-11(2)15-5-7(17-11)9(13)10(14)8-6-16-12(3,4)18-8/h7-10,14H,5-6,13H2,1-4H3/t7-,8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.318 g/mol  logS: -1.36836  SlogP: -0.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143012  Sterimol/B1: 2.51445  Sterimol/B2: 3.71919  Sterimol/B3: 3.97015
  Sterimol/B4: 5.06565  Sterimol/L: 14.0918 
 
 Surface and Volume Properties
  Accessible surface: 485.352  Positive charged surface: 368.582  Negative charged surface: 116.77  Volume: 252.5
  Hydrophobic surface: 339.351  Hydrophilic surface: 146.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02401224
NCID-ZINC04759178