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PUBCHEM-ZINC04102337

 MMsINC code: MMs03091820
Type: Neutral
Formula: C7H11NO5
SMILES:   OC1C(N)CC(O)(CC1=O)C(O)=O
InChI:   InChI=1/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=32.3584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.167 g/mol  logS: 0.56346  SlogP: -2.1468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163413  Sterimol/B1: 2.76773  Sterimol/B2: 2.86543  Sterimol/B3: 3.63275
  Sterimol/B4: 5.56441  Sterimol/L: 10.4801 
 
 Surface and Volume Properties
  Accessible surface: 345.915  Positive charged surface: 224.73  Negative charged surface: 121.185  Volume: 157.375
  Hydrophobic surface: 90.2741  Hydrophilic surface: 255.6409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.