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NCID-ZINC04671366

 MMsINC code: MMs02392592
Type: Neutral
Formula: C10H11NO5
SMILES:   O1C2C3C(C1CC2)C(=O)N(CC(O)=O)C3=O
InChI:   InChI=1/C10H11NO5/c12-6(13)3-11-9(14)7-4-1-2-5(16-4)8(7)10(11)15/h4-5,7-8H,1-3H2,(H,12,13)/t4-,5+,7-,8+

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Potential Energy
Epot(MMFF94)=16.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.2 g/mol  logS: -0.54593  SlogP: -0.7666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169235  Sterimol/B1: 2.97684  Sterimol/B2: 3.20099  Sterimol/B3: 3.56969
  Sterimol/B4: 4.81643  Sterimol/L: 11.4365 
 
 Surface and Volume Properties
  Accessible surface: 383.044  Positive charged surface: 249.842  Negative charged surface: 133.201  Volume: 188.375
  Hydrophobic surface: 194.207  Hydrophilic surface: 188.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02392593
NCID-ZINC04671366