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PUBCHEM-ZINC05781663

 MMsINC code: MMs03383603
Type: Neutral
Formula: C12H21NO5
SMILES:   O(C(=O)CCC)C1CN2C(C(O)C1O)C(O)CC2
InChI:   InChI=1/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=73.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.302 g/mol  logS: -0.51278  SlogP: -1.1311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618263  Sterimol/B1: 3.02294  Sterimol/B2: 3.23102  Sterimol/B3: 3.77945
  Sterimol/B4: 5.19515  Sterimol/L: 15.0168 
 
 Surface and Volume Properties
  Accessible surface: 486.44  Positive charged surface: 391.376  Negative charged surface: 95.064  Volume: 246.125
  Hydrophobic surface: 325.826  Hydrophilic surface: 160.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03383604
PUBCHEM-ZINC05781663