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BACHEM-ZINC02572073

 MMsINC code: MMs00484440
Type: Neutral
Formula: C7H11NO5
SMILES:   O(C(=O)C(NC(=O)C)CC(O)=O)C
InChI:   InChI=1/C7H11NO5/c1-4(9)8-5(3-6(10)11)7(12)13-2/h5H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=27.9604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.167 g/mol  logS: -0.0564  SlogP: -0.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125133  Sterimol/B1: 2.2116  Sterimol/B2: 2.9543  Sterimol/B3: 3.23421
  Sterimol/B4: 7.32587  Sterimol/L: 10.8486 
 
 Surface and Volume Properties
  Accessible surface: 378.155  Positive charged surface: 263.827  Negative charged surface: 114.328  Volume: 165
  Hydrophobic surface: 220.989  Hydrophilic surface: 157.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00484441
BACHEM-ZINC02572073