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PUBCHEM-ZINC00559717

 MMsINC code: MMs02703035
Type: Neutral
Formula: C17H17NO2
SMILES:   OC(=O)c1ccc(N2Cc3cc(C)c(cc3C2)C)cc1
InChI:   InChI=1/C17H17NO2/c1-11-7-14-9-18(10-15(14)8-12(11)2)16-5-3-13(4-6-16)17(19)20/h3-8H,9-10H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -4.11983  SlogP: 4.05464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229886  Sterimol/B1: 2.24481  Sterimol/B2: 2.44942  Sterimol/B3: 3.32616
  Sterimol/B4: 5.44415  Sterimol/L: 16.2305 
 
 Surface and Volume Properties
  Accessible surface: 499.13  Positive charged surface: 302.683  Negative charged surface: 196.447  Volume: 267.25
  Hydrophobic surface: 390.298  Hydrophilic surface: 108.832
 
 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


MMs02703036
PUBCHEM-ZINC00559717