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PUBCHEM-ZINC01611960

 MMsINC code: MMs02816195
Type: Neutral
Formula: C18H17NO2
SMILES:   OC(=O)C(C)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C18H17NO2/c1-13(18(20)21)16-12-19(11-14-7-3-2-4-8-14)17-10-6-5-9-15(16)17/h2-10,12-13H,11H2,1H3,(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -3.56933  SlogP: 4.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157146  Sterimol/B1: 2.90996  Sterimol/B2: 3.75552  Sterimol/B3: 4.49314
  Sterimol/B4: 7.18379  Sterimol/L: 12.9768 
 
 Surface and Volume Properties
  Accessible surface: 519.176  Positive charged surface: 299.788  Negative charged surface: 214.379  Volume: 282
  Hydrophobic surface: 400.212  Hydrophilic surface: 118.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02816196
PUBCHEM-ZINC01611960