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PUBCHEM-ZINC03746055

 MMsINC code: MMs03068184
Type: Neutral
Formula: C24H29NO4
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O
InChI:   InChI=1/C24H29NO4/c1-5-15(4)16-8-10-20-18(12-16)19(14-23(26)27)24(25-20)17-9-11-21(28-6-2)22(13-17)29-7-3/h8-13,15,25H,5-7,14H2,1-4H3,(H,26,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.499 g/mol  logS: -6.87559  SlogP: 5.77287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392655  Sterimol/B1: 2.15734  Sterimol/B2: 4.78151  Sterimol/B3: 6.37697
  Sterimol/B4: 6.79616  Sterimol/L: 19.7448 
 
 Surface and Volume Properties
  Accessible surface: 727.824  Positive charged surface: 492.427  Negative charged surface: 231.854  Volume: 398.375
  Hydrophobic surface: 523.088  Hydrophilic surface: 204.736
 
 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


MMs03068185
PUBCHEM-ZINC03746055