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NCID-ZINC04896999

 MMsINC code: MMs02414019
Type: Neutral
Formula: C5H11NO5
SMILES:   OC(C(O)C(=O)N)C(O)CO
InChI:   InChI=1/C5H11NO5/c6-5(11)4(10)3(9)2(8)1-7/h2-4,7-10H,1H2,(H2,6,11)/t2-,3+,4-/m0/s1

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Potential Energy
Epot(MMFF94)=58.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.145 g/mol  logS: 0.94106  SlogP: -3.4533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132099  Sterimol/B1: 2.58414  Sterimol/B2: 2.95117  Sterimol/B3: 3.44491
  Sterimol/B4: 4.13282  Sterimol/L: 10.8857 
 
 Surface and Volume Properties
  Accessible surface: 327.529  Positive charged surface: 222.369  Negative charged surface: 105.16  Volume: 138.25
  Hydrophobic surface: 82.7592  Hydrophilic surface: 244.7698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.