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AURORAFEINCHEMIE-ZINC04071793

 MMsINC code: MMs00465554
Type: Ionized
Formula: C8H14NO5-
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)/p-1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=40.8624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.202 g/mol  logS: -1.06509  SlogP: -1.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290566  Sterimol/B1: 2.28147  Sterimol/B2: 2.84922  Sterimol/B3: 6.07286
  Sterimol/B4: 6.22134  Sterimol/L: 11.5085 
 
 Surface and Volume Properties
  Accessible surface: 413.132  Positive charged surface: 261.176  Negative charged surface: 151.956  Volume: 187.375
  Hydrophobic surface: 204.514  Hydrophilic surface: 208.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00465553
AURORAFEINCHEMIE-ZINC04071793