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PUBCHEM-ZINC03869294

 MMsINC code: MMs03078419
Type: Neutral
Formula: C10H11NO5
SMILES:   O(C(C(O)=O)=C)C1C=C(C=CC1N)C(O)=O
InChI:   InChI=1/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=56.4771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.2 g/mol  logS: -1.02629  SlogP: -0.122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212814  Sterimol/B1: 2.18763  Sterimol/B2: 4.06819  Sterimol/B3: 4.80181
  Sterimol/B4: 5.09342  Sterimol/L: 11.9498 
 
 Surface and Volume Properties
  Accessible surface: 419.076  Positive charged surface: 251.29  Negative charged surface: 167.786  Volume: 197.5
  Hydrophobic surface: 120.265  Hydrophilic surface: 298.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03078420
PUBCHEM-ZINC03869294