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PUBCHEM-ZINC03746052

 MMsINC code: MMs03068178
Type: Neutral
Formula: C22H25NO3
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O
InChI:   InChI=1/C22H25NO3/c1-4-14(3)16-8-11-20-18(12-16)19(13-21(24)25)22(23-20)15-6-9-17(10-7-15)26-5-2/h6-12,14,23H,4-5,13H2,1-3H3,(H,24,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -6.498  SlogP: 5.37417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045603  Sterimol/B1: 3.09975  Sterimol/B2: 4.66356  Sterimol/B3: 4.68794
  Sterimol/B4: 5.72853  Sterimol/L: 19.9677 
 
 Surface and Volume Properties
  Accessible surface: 651.273  Positive charged surface: 422.966  Negative charged surface: 224.437  Volume: 355
  Hydrophobic surface: 467.808  Hydrophilic surface: 183.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068179
PUBCHEM-ZINC03746052