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PUBCHEM-ZINC03649870

 MMsINC code: MMs03033628
Type: Neutral
Formula: C10H13NO5
SMILES:   OC1C=CC(C=C1)(CC(N)C(O)=O)C(O)=O
InChI:   InChI=1/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6-,7-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=61.9684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.216 g/mol  logS: -0.06433  SlogP: -0.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235675  Sterimol/B1: 2.52393  Sterimol/B2: 3.15837  Sterimol/B3: 5.16946
  Sterimol/B4: 5.1996  Sterimol/L: 11.8856 
 
 Surface and Volume Properties
  Accessible surface: 401.132  Positive charged surface: 262.111  Negative charged surface: 139.021  Volume: 194.875
  Hydrophobic surface: 122.282  Hydrophilic surface: 278.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03033629
PUBCHEM-ZINC03649870