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NCID-ZINC01606064

 MMsINC code: MMs02258128
Type: Neutral
Formula: C10H11NO5
SMILES:   O1c2cc(ccc2OC1)C(O)C(N)C(O)=O
InChI:   InChI=1/C10H11NO5/c11-8(10(13)14)9(12)5-1-2-6-7(3-5)16-4-15-6/h1-3,8-9,12H,4,11H2,(H,13,14)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.2 g/mol  logS: -0.7982  SlogP: -0.0439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687274  Sterimol/B1: 2.56429  Sterimol/B2: 2.95369  Sterimol/B3: 3.21888
  Sterimol/B4: 5.07409  Sterimol/L: 13.4305 
 
 Surface and Volume Properties
  Accessible surface: 403.443  Positive charged surface: 260.404  Negative charged surface: 143.038  Volume: 193
  Hydrophobic surface: 176.593  Hydrophilic surface: 226.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02258129
NCID-ZINC01606064