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PUBCHEM-ZINC03746046

 MMsINC code: MMs03068172
Type: Neutral
Formula: C22H25NO4
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O
InChI:   InChI=1/C22H25NO4/c1-5-13(2)14-6-8-18-16(10-14)17(12-21(24)25)22(23-18)15-7-9-19(26-3)20(11-15)27-4/h6-11,13,23H,5,12H2,1-4H3,(H,24,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -6.22117  SlogP: 4.99267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399608  Sterimol/B1: 2.63092  Sterimol/B2: 4.13827  Sterimol/B3: 5.27043
  Sterimol/B4: 6.60793  Sterimol/L: 18.8771 
 
 Surface and Volume Properties
  Accessible surface: 648.045  Positive charged surface: 462.382  Negative charged surface: 181.84  Volume: 365.25
  Hydrophobic surface: 489.094  Hydrophilic surface: 158.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068173
PUBCHEM-ZINC03746046