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NCID-ZINC01562070

 MMsINC code: MMs02224124
Type: Neutral
Formula: C17H11NO4
SMILES:   O1c2c3c4c(cc2OC1)C(=O)Nc4cc1c3cccc1OC
InChI:   InChI=1/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.278 g/mol  logS: -5.47061  SlogP: 3.296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112347  Sterimol/B1: 2.38799  Sterimol/B2: 2.69348  Sterimol/B3: 5.34125
  Sterimol/B4: 5.50042  Sterimol/L: 13.3785 
 
 Surface and Volume Properties
  Accessible surface: 484.696  Positive charged surface: 315.993  Negative charged surface: 144.553  Volume: 256.5
  Hydrophobic surface: 351.972  Hydrophilic surface: 132.724
 
 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.