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CHEMBLOCK-ZINC04721642

 MMsINC code: MMs00573409
Type: Neutral
Formula: C12H13NO4
SMILES:   O1N=C(CC1C(O)=O)Cc1cc(OC)ccc1
InChI:   InChI=1/C12H13NO4/c1-16-10-4-2-3-8(6-10)5-9-7-11(12(14)15)17-13-9/h2-4,6,11H,5,7H2,1H3,(H,14,15)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.05579  SlogP: 1.46717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788712  Sterimol/B1: 2.39893  Sterimol/B2: 3.62581  Sterimol/B3: 3.89347
  Sterimol/B4: 5.61608  Sterimol/L: 15.1342 
 
 Surface and Volume Properties
  Accessible surface: 462.225  Positive charged surface: 303.745  Negative charged surface: 158.48  Volume: 216.625
  Hydrophobic surface: 313.555  Hydrophilic surface: 148.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00573410
CHEMBLOCK-ZINC04721642