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FDA-ZINC00002279

 MMsINC code: MMs01724953
Type: Neutral
Formula: C15H13NO3
SMILES:   OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
InChI:   InChI=1/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.273 g/mol  logS: -2.3568  SlogP: 2.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468057  Sterimol/B1: 2.91456  Sterimol/B2: 3.26768  Sterimol/B3: 3.51319
  Sterimol/B4: 4.5198  Sterimol/L: 14.8477 
 
 Surface and Volume Properties
  Accessible surface: 468.584  Positive charged surface: 269.653  Negative charged surface: 198.931  Volume: 239.375
  Hydrophobic surface: 340.221  Hydrophilic surface: 128.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01724954
FDA-ZINC00002279