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PUBCHEM-ZINC03797478

 MMsINC code: MMs03076477
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)=61.9199 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: 0.0530506  Sterimol/B1: 3.02318  Sterimol/B2: 3.0322  Sterimol/B3: 3.95609
  Sterimol/B4: 5.23664  Sterimol/L: 15.027 
 
 Surface and Volume Properties
  Accessible surface: 488.29  Positive charged surface: 383.491  Negative charged surface: 104.799  Volume: 245.5
  Hydrophobic surface: 318.201  Hydrophilic surface: 170.089
 
 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: no related molecules available.