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PUBCHEM-ZINC05641248

 MMsINC code: MMs03332430
Type: Neutral
Formula: C10H13NO5
SMILES:   OC1C=CC=C(C(OC(C(O)=O)C)=O)C1N
InChI:   InChI=1/C10H13NO5/c1-5(9(13)14)16-10(15)6-3-2-4-7(12)8(6)11/h2-5,7-8,12H,11H2,1H3,(H,13,14)/t5-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=39.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.216 g/mol  logS: -0.98065  SlogP: -0.8129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135353  Sterimol/B1: 2.6327  Sterimol/B2: 2.83111  Sterimol/B3: 4.12676
  Sterimol/B4: 5.11468  Sterimol/L: 12.949 
 
 Surface and Volume Properties
  Accessible surface: 431.889  Positive charged surface: 276.312  Negative charged surface: 155.577  Volume: 201.375
  Hydrophobic surface: 180.664  Hydrophilic surface: 251.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03332431
PUBCHEM-ZINC05641248