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BACHEM-ZINC02575102

 MMsINC code: MMs00484481
Type: Neutral
Formula: C8H13NO5
SMILES:   O(C(C(NC(=O)C)C(O)=O)C)C(=O)C
InChI:   InChI=1/C8H13NO5/c1-4(14-6(3)11)7(8(12)13)9-5(2)10/h4,7H,1-3H3,(H,9,10)(H,12,13)/t4-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=22.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.194 g/mol  logS: -0.50905  SlogP: -0.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244318  Sterimol/B1: 2.03603  Sterimol/B2: 2.41422  Sterimol/B3: 5.18905
  Sterimol/B4: 6.48041  Sterimol/L: 12.0616 
 
 Surface and Volume Properties
  Accessible surface: 413.805  Positive charged surface: 246.517  Negative charged surface: 167.288  Volume: 183
  Hydrophobic surface: 237.342  Hydrophilic surface: 176.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00484482
BACHEM-ZINC02575102