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ACROSORGANICS-ZINC02516276

 MMsINC code: MMs00013849
Type: Neutral
Formula: C5H9NO4
SMILES:   OC(=O)C(N)(CC(O)=O)C
InChI:   InChI=1/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=25.3355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.13 g/mol  logS: 0.51729  SlogP: -0.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264797  Sterimol/B1: 2.10202  Sterimol/B2: 2.55935  Sterimol/B3: 4.20865
  Sterimol/B4: 4.6674  Sterimol/L: 10.2611 
 
 Surface and Volume Properties
  Accessible surface: 306.396  Positive charged surface: 194.606  Negative charged surface: 111.79  Volume: 126.75
  Hydrophobic surface: 74.8477  Hydrophilic surface: 231.5483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00013850
ACROSORGANICS-ZINC02516276