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AURORAFEINCHEMIE-ZINC04071797

 MMsINC code: MMs00465557
Type: Neutral
Formula: C8H15NO5
SMILES:   O(C(C(OCC)C(O)=O)C(=O)N)CC
InChI:   InChI=1/C8H15NO5/c1-3-13-5(7(9)10)6(8(11)12)14-4-2/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=32.8206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.21 g/mol  logS: -0.80464  SlogP: -0.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685744  Sterimol/B1: 2.67522  Sterimol/B2: 3.1549  Sterimol/B3: 4.67515
  Sterimol/B4: 4.6786  Sterimol/L: 13.1143 
 
 Surface and Volume Properties
  Accessible surface: 412.86  Positive charged surface: 289.492  Negative charged surface: 123.368  Volume: 190.5
  Hydrophobic surface: 202.824  Hydrophilic surface: 210.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00465558
AURORAFEINCHEMIE-ZINC04071797