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AURORAFEINCHEMIE-ZINC04071798

 MMsINC code: MMs00465559
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-/m1/s1

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Potential Energy
Epot(MMFF94)=36.9212 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: 0.27286  Sterimol/B1: 2.45009  Sterimol/B2: 3.80967  Sterimol/B3: 5.40794
  Sterimol/B4: 5.48269  Sterimol/L: 12.2932 
 
 Surface and Volume Properties
  Accessible surface: 424.408  Positive charged surface: 294.966  Negative charged surface: 129.442  Volume: 189
  Hydrophobic surface: 202.189  Hydrophilic surface: 222.219
 
 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


MMs00465560
AURORAFEINCHEMIE-ZINC04071798