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CHEMDIV-ZINC04041582

 MMsINC code: MMs00924057
Type: Neutral
Formula: C16H13NO5
SMILES:   O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)\C=C\c1occc1
InChI:   InChI=1/C16H13NO5/c1-19-13-8-11-12(9-14(13)20-2)17-15(22-16(11)18)6-5-10-4-3-7-21-10/h3-9H,1-2H3/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.282 g/mol  logS: -4.87331  SlogP: 3.2106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00639505  Sterimol/B1: 2.39337  Sterimol/B2: 2.43955  Sterimol/B3: 2.51826
  Sterimol/B4: 7.57175  Sterimol/L: 17.4539 
 
 Surface and Volume Properties
  Accessible surface: 547.953  Positive charged surface: 346.585  Negative charged surface: 201.368  Volume: 270
  Hydrophobic surface: 445.965  Hydrophilic surface: 101.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00924058
CHEMDIV-ZINC04041582