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IBS-ZINC02090628

 MMsINC code: MMs01782138
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+/m1/s1

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Potential Energy
Epot(MMFF94)=52.1532 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: 0.13276  Sterimol/B1: 2.15556  Sterimol/B2: 2.69136  Sterimol/B3: 3.68706
  Sterimol/B4: 5.96508  Sterimol/L: 12.0864 
 
 Surface and Volume Properties
  Accessible surface: 378.599  Positive charged surface: 280.545  Negative charged surface: 98.0546  Volume: 177
  Hydrophobic surface: 205.356  Hydrophilic surface: 173.243
 
 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


MMs01782139
IBS-ZINC02090628