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PUBCHEM-ZINC03759999

 MMsINC code: MMs03073052
Type: Neutral
Formula: C20H21NO3
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(C)C)c1CC(O)=O
InChI:   InChI=1/C20H21NO3/c1-12(2)14-6-9-18-16(10-14)17(11-19(22)23)20(21-18)13-4-7-15(24-3)8-5-13/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)=74.4487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.65557  SlogP: 4.59397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063092  Sterimol/B1: 2.38471  Sterimol/B2: 4.73538  Sterimol/B3: 5.33271
  Sterimol/B4: 5.52389  Sterimol/L: 18.0077 
 
 Surface and Volume Properties
  Accessible surface: 597.092  Positive charged surface: 393.81  Negative charged surface: 199.701  Volume: 321.875
  Hydrophobic surface: 436.129  Hydrophilic surface: 160.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03073053
PUBCHEM-ZINC03759999