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CHEMBLOCK-ZINC04536261

 MMsINC code: MMs00555678
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1N(C1)C(C(O)=O)(C)C
InChI:   InChI=1/C7H11NO4/c1-7(2,6(11)12)8-3-4(8)5(9)10/h4H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=68.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: -0.28337  SlogP: -0.3816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.256977  Sterimol/B1: 2.19674  Sterimol/B2: 2.47409  Sterimol/B3: 4.46846
  Sterimol/B4: 5.1844  Sterimol/L: 10.6866 
 
 Surface and Volume Properties
  Accessible surface: 349.789  Positive charged surface: 202.405  Negative charged surface: 147.384  Volume: 155.5
  Hydrophobic surface: 132.919  Hydrophilic surface: 216.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00555679
CHEMBLOCK-ZINC04536261