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NCID-ZINC01759523

 MMsINC code: MMs02366539
Type: Neutral
Formula: C6H11NO5
SMILES:   OC(C(N)C(O)=O)CCC(O)=O
InChI:   InChI=1/C6H11NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h3,5,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=25.1109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.156 g/mol  logS: 0.84527  SlogP: -1.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10531  Sterimol/B1: 2.7704  Sterimol/B2: 3.48881  Sterimol/B3: 3.50316
  Sterimol/B4: 3.65274  Sterimol/L: 12.0847 
 
 Surface and Volume Properties
  Accessible surface: 354.727  Positive charged surface: 227.643  Negative charged surface: 127.084  Volume: 150.75
  Hydrophobic surface: 88.728  Hydrophilic surface: 265.999
 
 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


MMs02366540
NCID-ZINC01759523