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ENAMINE-ZINC00332976

 MMsINC code: MMs01228457
Type: Neutral
Formula: C12H11NO2
SMILES:   OC(=O)c1cc2c(nc1C)cc(cc2)C
InChI:   InChI=1/C12H11NO2/c1-7-3-4-9-6-10(12(14)15)8(2)13-11(9)5-7/h3-6H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -2.73013  SlogP: 2.54984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134669  Sterimol/B1: 2.51063  Sterimol/B2: 2.51429  Sterimol/B3: 3.87684
  Sterimol/B4: 4.88586  Sterimol/L: 12.5342 
 
 Surface and Volume Properties
  Accessible surface: 398.871  Positive charged surface: 239.24  Negative charged surface: 154.972  Volume: 194.75
  Hydrophobic surface: 296.536  Hydrophilic surface: 102.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01228458
ENAMINE-ZINC00332976