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NCID-ZINC03875091

 MMsINC code: MMs02381731
Type: Neutral
Formula: C4H7NO5
SMILES:   OC(C(N)C(O)=O)C(O)=O
InChI:   InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m1/s1

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Potential Energy
Epot(MMFF94)=35.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.102 g/mol  logS: 0.92896  SlogP: -2.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119283  Sterimol/B1: 2.49717  Sterimol/B2: 3.36278  Sterimol/B3: 3.45933
  Sterimol/B4: 4.00347  Sterimol/L: 9.71713 
 
 Surface and Volume Properties
  Accessible surface: 293.485  Positive charged surface: 177.075  Negative charged surface: 116.409  Volume: 116.25
  Hydrophobic surface: 30.0298  Hydrophilic surface: 263.4552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02381732
NCID-ZINC03875091