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PHARMEK-ZINC01270896

 MMsINC code: MMs02620106
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(CCn1c2c(nc1C)cccc2)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H16N2O3/c1-12-18-15-4-2-3-5-16(15)19(12)10-11-22-14-8-6-13(7-9-14)17(20)21/h2-9H,10-11H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -3.505  SlogP: 3.38832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971591  Sterimol/B1: 2.14835  Sterimol/B2: 2.81472  Sterimol/B3: 4.94212
  Sterimol/B4: 7.95806  Sterimol/L: 16.288 
 
 Surface and Volume Properties
  Accessible surface: 547.529  Positive charged surface: 314.798  Negative charged surface: 232.732  Volume: 283.375
  Hydrophobic surface: 419.245  Hydrophilic surface: 128.284
 
 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


MMs02620107
PHARMEK-ZINC01270896