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PUBCHEM-ZINC05134586

 MMsINC code: MMs03209569
Type: Neutral
Formula: C8H11NO4
SMILES:   OC(=O)C1(N)C2C(CC1)C2C(O)=O
InChI:   InChI=1/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=43.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.179 g/mol  logS: 0.11606  SlogP: -0.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214711  Sterimol/B1: 2.19572  Sterimol/B2: 2.80398  Sterimol/B3: 3.83477
  Sterimol/B4: 6.04682  Sterimol/L: 10.5822 
 
 Surface and Volume Properties
  Accessible surface: 357.203  Positive charged surface: 227.7  Negative charged surface: 129.504  Volume: 162.75
  Hydrophobic surface: 133.342  Hydrophilic surface: 223.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03209570
PUBCHEM-ZINC05134586