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PUBCHEM-ZINC06094233

 MMsINC code: MMs03540397
Type: Neutral
Formula: C16H9NO4
SMILES:   O1c2c3c4c(cc2OC1)C(=O)Nc4cc1c3cccc1O
InChI:   InChI=1/C16H9NO4/c18-11-3-1-2-7-8(11)4-10-13-9(16(19)17-10)5-12-15(14(7)13)21-6-20-12/h1-5,18H,6H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.251 g/mol  logS: -5.05828  SlogP: 2.993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131655  Sterimol/B1: 2.10019  Sterimol/B2: 2.7721  Sterimol/B3: 2.91536
  Sterimol/B4: 8.09494  Sterimol/L: 11.7146 
 
 Surface and Volume Properties
  Accessible surface: 452.285  Positive charged surface: 267.499  Negative charged surface: 162.643  Volume: 237.25
  Hydrophobic surface: 279.337  Hydrophilic surface: 172.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.