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PUBCHEM-ZINC05550775

 MMsINC code: MMs03304586
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4528 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: 0.147262  Sterimol/B1: 2.32883  Sterimol/B2: 3.03474  Sterimol/B3: 5.27541
  Sterimol/B4: 7.86648  Sterimol/L: 13.6149 
 
 Surface and Volume Properties
  Accessible surface: 522.411  Positive charged surface: 299.608  Negative charged surface: 217.963  Volume: 280.125
  Hydrophobic surface: 402.822  Hydrophilic surface: 119.589
 
 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


MMs03304587
PUBCHEM-ZINC05550775