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PUBCHEM-ZINC04831333

 MMsINC code: MMs03177112
Type: Neutral
Formula: C24H36O6
SMILES:   O1CCOC12CC1=CCC3C(C1(CC2)C)C(OC(=O)CC)CC(CC=C)(CO)C3O
InChI:   InChI=1/C24H36O6/c1-4-8-23(15-25)14-18(30-19(26)5-2)20-17(21(23)27)7-6-16-13-24(28-11-12-29-24)10-9-22(16,20)3/h4,6,17-18,20-21,25,27H,1,5,7-15H2,2-3H3/t17-,18-,20-,21+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.546 g/mol  logS: -3.00422  SlogP: 3.1234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162495  Sterimol/B1: 2.33292  Sterimol/B2: 4.19034  Sterimol/B3: 4.63525
  Sterimol/B4: 10.8021  Sterimol/L: 15.7967 
 
 Surface and Volume Properties
  Accessible surface: 656.034  Positive charged surface: 485.543  Negative charged surface: 170.491  Volume: 410.875
  Hydrophobic surface: 469.211  Hydrophilic surface: 186.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.