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PUBCHEM-ZINC03760002

 MMsINC code: MMs03073056
Type: Neutral
Formula: C20H21NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)C)C(C)C
InChI:   InChI=1/C20H21NO2/c1-12(2)15-8-9-18-16(10-15)17(11-19(22)23)20(21-18)14-6-4-13(3)5-7-14/h4-10,12,21H,11H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -6.07911  SlogP: 4.89379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452547  Sterimol/B1: 3.27987  Sterimol/B2: 3.62726  Sterimol/B3: 4.12651
  Sterimol/B4: 6.31683  Sterimol/L: 16.9068 
 
 Surface and Volume Properties
  Accessible surface: 577.095  Positive charged surface: 350.812  Negative charged surface: 222.442  Volume: 314.125
  Hydrophobic surface: 432.842  Hydrophilic surface: 144.253
 
 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


MMs03073057
PUBCHEM-ZINC03760002