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AURORAFEINCHEMIE-ZINC06665307

 MMsINC code: MMs00477768
Type: Neutral
Formula: C17H13NO3
SMILES:   OC1(CC)C(=O)c2c3n(c4c(c3ccc2)cccc4)C1=O
InChI:   InChI=1/C17H13NO3/c1-2-17(21)15(19)12-8-5-7-11-10-6-3-4-9-13(10)18(14(11)12)16(17)20/h3-9,21H,2H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.295 g/mol  logS: -4.58297  SlogP: 2.7721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927145  Sterimol/B1: 2.51995  Sterimol/B2: 3.84431  Sterimol/B3: 4.67009
  Sterimol/B4: 6.60786  Sterimol/L: 13.0862 
 
 Surface and Volume Properties
  Accessible surface: 461.883  Positive charged surface: 237.681  Negative charged surface: 213.491  Volume: 257.5
  Hydrophobic surface: 351.393  Hydrophilic surface: 110.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.