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PUBCHEM-ZINC03869885

 MMsINC code: MMs03079014
Type: Neutral
Formula: C9H9NO4
SMILES:   O=C1C=C(C=CC1=O)CC(N)C(O)=O
InChI:   InChI=1/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=58.9198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -0.99243  SlogP: -0.5772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0718959  Sterimol/B1: 2.49119  Sterimol/B2: 2.70821  Sterimol/B3: 3.24675
  Sterimol/B4: 5.03363  Sterimol/L: 12.3142 
 
 Surface and Volume Properties
  Accessible surface: 371.836  Positive charged surface: 187.788  Negative charged surface: 184.048  Volume: 170.5
  Hydrophobic surface: 137.144  Hydrophilic surface: 234.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.