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FDA-ZINC03830649

 MMsINC code: MMs01726552
Type: Neutral
Formula: C29H36O4
SMILES:   O1C2(C(OC1(C)c1ccccc1)CC1C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(
=O)C
InChI:   InChI=1/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24-,25+,26+,27-,28+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.603 g/mol  logS: -7.38874  SlogP: 6.0558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0994156  Sterimol/B1: 2.22722  Sterimol/B2: 3.03077  Sterimol/B3: 5.00051
  Sterimol/B4: 6.55703  Sterimol/L: 18.5848 
 
 Surface and Volume Properties
  Accessible surface: 651.838  Positive charged surface: 415.719  Negative charged surface: 236.119  Volume: 442.25
  Hydrophobic surface: 529.798  Hydrophilic surface: 122.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.