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PUBCHEM-ZINC03752547

 MMsINC code: MMs03070291
Type: Neutral
Formula: C18H17NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1cc(ccc1)C)C
InChI:   InChI=1/C18H17NO2/c1-11-4-3-5-13(8-11)18-15(10-17(20)21)14-9-12(2)6-7-16(14)19-18/h3-9,19H,10H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -5.04867  SlogP: 4.07881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802401  Sterimol/B1: 2.7267  Sterimol/B2: 3.30573  Sterimol/B3: 4.68672
  Sterimol/B4: 7.20394  Sterimol/L: 15.1854 
 
 Surface and Volume Properties
  Accessible surface: 528.693  Positive charged surface: 309.478  Negative charged surface: 215.218  Volume: 279
  Hydrophobic surface: 420.095  Hydrophilic surface: 108.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03070292
PUBCHEM-ZINC03752547