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PUBCHEM-ZINC03746388

 MMsINC code: MMs03068441
Type: Neutral
Formula: C21H23NO3
SMILES:   O(CC)c1cc2c([nH]c(-c3ccc(cc3)C(C)C)c2CC(O)=O)cc1
InChI:   InChI=1/C21H23NO3/c1-4-25-16-9-10-19-17(11-16)18(12-20(23)24)21(22-19)15-7-5-14(6-8-15)13(2)3/h5-11,13,22H,4,12H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -5.98278  SlogP: 4.98407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394949  Sterimol/B1: 3.09205  Sterimol/B2: 4.00292  Sterimol/B3: 5.12788
  Sterimol/B4: 5.23444  Sterimol/L: 19.4492 
 
 Surface and Volume Properties
  Accessible surface: 630.78  Positive charged surface: 402.171  Negative charged surface: 224.786  Volume: 339.125
  Hydrophobic surface: 448.103  Hydrophilic surface: 182.677
 
 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


MMs03068442
PUBCHEM-ZINC03746388