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PUBCHEM-ZINC00874935

 MMsINC code: MMs02740658
Type: Neutral
Formula: C15H15NO2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)C(CCC2)C
InChI:   InChI=1/C15H15NO2/c1-9-5-4-7-11-13(15(17)18)10-6-2-3-8-12(10)16-14(9)11/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.2334  SlogP: 3.37277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597435  Sterimol/B1: 2.23711  Sterimol/B2: 2.79186  Sterimol/B3: 3.4608
  Sterimol/B4: 8.05363  Sterimol/L: 12.3672 
 
 Surface and Volume Properties
  Accessible surface: 447.077  Positive charged surface: 279.819  Negative charged surface: 161.191  Volume: 234.75
  Hydrophobic surface: 335.35  Hydrophilic surface: 111.727
 
 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


MMs02740659
PUBCHEM-ZINC00874935