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PUBCHEM-ZINC00873638

 MMsINC code: MMs02740297
Type: Neutral
Formula: C11H11NO2
SMILES:   OC(=O)Cc1cc2n(c1)C=CC=C2C
InChI:   InChI=1/C11H11NO2/c1-8-3-2-4-12-7-9(5-10(8)12)6-11(13)14/h2-5,7H,6H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -0.82364  SlogP: 2.00277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650261  Sterimol/B1: 1.96911  Sterimol/B2: 2.85621  Sterimol/B3: 3.30572
  Sterimol/B4: 6.74135  Sterimol/L: 12.2921 
 
 Surface and Volume Properties
  Accessible surface: 398.894  Positive charged surface: 233.419  Negative charged surface: 165.475  Volume: 184.75
  Hydrophobic surface: 288.817  Hydrophilic surface: 110.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02740298
PUBCHEM-ZINC00873638