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PUBCHEM-ZINC03746053

 MMsINC code: MMs03068180
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3331 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: 0.0452059  Sterimol/B1: 2.15593  Sterimol/B2: 4.7849  Sterimol/B3: 5.72269
  Sterimol/B4: 7.19516  Sterimol/L: 18.6985 
 
 Surface and Volume Properties
  Accessible surface: 690.753  Positive charged surface: 476.284  Negative charged surface: 210.925  Volume: 381.5
  Hydrophobic surface: 506.945  Hydrophilic surface: 183.808
 
 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


MMs03068181
PUBCHEM-ZINC03746053