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PUBCHEM-ZINC00480363

 MMsINC code: MMs02689555
Type: Neutral
Formula: C17H15NO2
SMILES:   OC(=O)c1c2c(n(CC)c1-c1ccccc1)cccc2
InChI:   InChI=1/C17H15NO2/c1-2-18-14-11-7-6-10-13(14)15(17(19)20)16(18)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.312 g/mol  logS: -4.26058  SlogP: 4.2928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094824  Sterimol/B1: 1.9988  Sterimol/B2: 2.52189  Sterimol/B3: 4.48006
  Sterimol/B4: 8.3493  Sterimol/L: 13.8098 
 
 Surface and Volume Properties
  Accessible surface: 481.953  Positive charged surface: 259.128  Negative charged surface: 218.172  Volume: 263.125
  Hydrophobic surface: 375.323  Hydrophilic surface: 106.63
 
 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


MMs02689556
PUBCHEM-ZINC00480363