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IBS-ZINC02090629

 MMsINC code: MMs01782140
Type: Neutral
Formula: C8H15NO4
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)/t6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=54.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.02876  SlogP: -0.7995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124084  Sterimol/B1: 2.17605  Sterimol/B2: 2.64978  Sterimol/B3: 3.7248
  Sterimol/B4: 5.97697  Sterimol/L: 12.1068 
 
 Surface and Volume Properties
  Accessible surface: 379.231  Positive charged surface: 276.429  Negative charged surface: 102.801  Volume: 177.625
  Hydrophobic surface: 206.808  Hydrophilic surface: 172.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01782141
IBS-ZINC02090629