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PUBCHEM-ZINC03746054

 MMsINC code: MMs03068182
Type: Neutral
Formula: C23H27NO4
SMILES:   O(CC)c1cc(ccc1OC)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O
InChI:   InChI=1/C23H27NO4/c1-5-14(3)15-7-9-19-17(11-15)18(13-22(25)26)23(24-19)16-8-10-20(27-4)21(12-16)28-6-2/h7-12,14,24H,5-6,13H2,1-4H3,(H,25,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -6.54838  SlogP: 5.38277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386845  Sterimol/B1: 2.86276  Sterimol/B2: 3.99546  Sterimol/B3: 5.9642
  Sterimol/B4: 6.7374  Sterimol/L: 18.7785 
 
 Surface and Volume Properties
  Accessible surface: 691.827  Positive charged surface: 481.013  Negative charged surface: 206.945  Volume: 384.625
  Hydrophobic surface: 508.631  Hydrophilic surface: 183.196
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068183
PUBCHEM-ZINC03746054