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PUBCHEM-ZINC03752542

 MMsINC code: MMs03070287
Type: Neutral
Formula: C20H21NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C20H21NO2/c1-12(2)14-5-7-15(8-6-14)20-17(11-19(22)23)16-10-13(3)4-9-18(16)21-20/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)=64.1786 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: 0.0545425  Sterimol/B1: 2.99833  Sterimol/B2: 4.03143  Sterimol/B3: 5.15133
  Sterimol/B4: 5.26664  Sterimol/L: 17.0034 
 
 Surface and Volume Properties
  Accessible surface: 585.463  Positive charged surface: 359.826  Negative charged surface: 221.699  Volume: 315.5
  Hydrophobic surface: 433.93  Hydrophilic surface: 151.533
 
 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


MMs03070288
PUBCHEM-ZINC03752542