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ASINEX-ZINC00035779

 MMsINC code: MMs00061429
Type: Neutral
Formula: C17H13NO3
SMILES:   O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C17H13NO3/c1-21-12-6-4-5-11(9-12)16-10-14(17(19)20)13-7-2-3-8-15(13)18-16/h2-10H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.295 g/mol  logS: -4.38838  SlogP: 3.6086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00383422  Sterimol/B1: 2.33993  Sterimol/B2: 2.40716  Sterimol/B3: 3.95275
  Sterimol/B4: 6.97815  Sterimol/L: 15.0294 
 
 Surface and Volume Properties
  Accessible surface: 499.703  Positive charged surface: 290.915  Negative charged surface: 199.065  Volume: 265.125
  Hydrophobic surface: 382.23  Hydrophilic surface: 117.473
 
 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


MMs00061430
ASINEX-ZINC00035779