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PUBCHEM-ZINC01530210

 MMsINC code: MMs02813246
Type: Neutral
Formula: C6H9NO5
SMILES:   OC(=O)C(N)C(=O)CCC(O)=O
InChI:   InChI=1/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=23.4432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.14 g/mol  logS: 0.63123  SlogP: -1.1678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0777348  Sterimol/B1: 2.67266  Sterimol/B2: 3.30946  Sterimol/B3: 3.52696
  Sterimol/B4: 4.11928  Sterimol/L: 11.4919 
 
 Surface and Volume Properties
  Accessible surface: 350.101  Positive charged surface: 215.113  Negative charged surface: 134.988  Volume: 145.625
  Hydrophobic surface: 79.1628  Hydrophilic surface: 270.9382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02813247
PUBCHEM-ZINC01530210