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MAYBRIDGE-ZINC00154540

 MMsINC code: MMs02142650
Type: Neutral
Formula: C7H11NO4
SMILES:   OC1CC(N(C1)C(=O)C)C(O)=O
InChI:   InChI=1/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=35.0584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.19161  SlogP: -0.9473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181654  Sterimol/B1: 3.04464  Sterimol/B2: 3.11786  Sterimol/B3: 3.17531
  Sterimol/B4: 5.38794  Sterimol/L: 9.51066 
 
 Surface and Volume Properties
  Accessible surface: 349.778  Positive charged surface: 228.874  Negative charged surface: 120.905  Volume: 152.125
  Hydrophobic surface: 181.531  Hydrophilic surface: 168.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02142651
MAYBRIDGE-ZINC00154540