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IBS-ZINC02090629

 MMsINC code: MMs01782141
Type: Ionized
Formula: C8H14NO4-
SMILES:   O1CC(NCC(=O)[O-])C(O)(CC1)C
InChI:   InChI=1/C8H15NO4/c1-8(12)2-3-13-5-6(8)9-4-7(10)11/h6,9,12H,2-5H2,1H3,(H,10,11)/p-1/t6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=59.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -0.23169  SlogP: -2.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184227  Sterimol/B1: 2.17044  Sterimol/B2: 2.78028  Sterimol/B3: 3.65467
  Sterimol/B4: 5.96761  Sterimol/L: 10.946 
 
 Surface and Volume Properties
  Accessible surface: 366.576  Positive charged surface: 255.361  Negative charged surface: 111.215  Volume: 176.375
  Hydrophobic surface: 214.75  Hydrophilic surface: 151.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01782140
IBS-ZINC02090629