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NCID-ZINC01689062

 MMsINC code: MMs02321635
Type: Neutral
Formula: C17H11NO3
SMILES:   Oc1cc2c(cc1C(O)=O)ccc1c3c([nH]c12)cccc3
InChI:   InChI=1/C17H11NO3/c19-15-8-12-9(7-13(15)17(20)21)5-6-11-10-3-1-2-4-14(10)18-16(11)12/h1-8,18-19H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.279 g/mol  logS: -5.00679  SlogP: 3.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00153627  Sterimol/B1: 2.1053  Sterimol/B2: 2.2155  Sterimol/B3: 4.06902
  Sterimol/B4: 4.84369  Sterimol/L: 15.5897 
 
 Surface and Volume Properties
  Accessible surface: 480.821  Positive charged surface: 244.707  Negative charged surface: 214.743  Volume: 253
  Hydrophobic surface: 332.349  Hydrophilic surface: 148.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02321636
NCID-ZINC01689062