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CHEMDIV-ZINC00244546

 MMsINC code: MMs00845596
Type: Neutral
Formula: C14H15NO2
SMILES:   OC(=O)Cc1ccc(-n2c(ccc2C)C)cc1
InChI:   InChI=1/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.20362  SlogP: 2.72121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841824  Sterimol/B1: 2.05327  Sterimol/B2: 3.36436  Sterimol/B3: 3.44716
  Sterimol/B4: 7.25801  Sterimol/L: 14.0372 
 
 Surface and Volume Properties
  Accessible surface: 461.378  Positive charged surface: 285.03  Negative charged surface: 176.348  Volume: 232.875
  Hydrophobic surface: 358.523  Hydrophilic surface: 102.855
 
 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


MMs00845597
CHEMDIV-ZINC00244546