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CHEMBLOCK-ZINC04744018

 MMsINC code: MMs00575791
Type: Neutral
Formula: C12H11NO4
SMILES:   O1N=C(C)\C(=C\c2cccc(OC)c2O)\C1=O
InChI:   InChI=1/C12H11NO4/c1-7-9(12(15)17-13-7)6-8-4-3-5-10(16-2)11(8)14/h3-6,14H,1-2H3/b9-6-

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Potential Energy
Epot(MMFF94)=115.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.9849  SlogP: 1.7169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383344  Sterimol/B1: 2.54258  Sterimol/B2: 2.97715  Sterimol/B3: 3.11471
  Sterimol/B4: 5.35771  Sterimol/L: 14.0741 
 
 Surface and Volume Properties
  Accessible surface: 430.149  Positive charged surface: 271.378  Negative charged surface: 158.771  Volume: 212.375
  Hydrophobic surface: 305.101  Hydrophilic surface: 125.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.