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PUBCHEM-ZINC05566232

 MMsINC code: MMs03308551
Type: Neutral
Formula: C30H44O2
SMILES:   O1C=2CC(C\C=C(\CCCC=2CCC12CCC\C(=C/CC(CC2=O)C(C)=C)\C)/C)C(C
)=C
InChI:   InChI=1/C30H44O2/c1-21(2)26-14-12-23(5)9-7-11-25-16-18-30(32-28(25)19-26)17-8-10-24(6)13-15-27(22(3)4)20-29(30)31/h12-13,26-27H,1,3,7-11,14-20H2,2,4-6H3/b23-12-,24-13+/t26-,27-,30-/m0/s1

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Potential Energy
Epot(MMFF94)=407.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.68 g/mol  logS: -6.49238  SlogP: 8.5642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180788  Sterimol/B1: 2.26234  Sterimol/B2: 4.29433  Sterimol/B3: 6.81223
  Sterimol/B4: 6.99114  Sterimol/L: 15.0374 
 
 Surface and Volume Properties
  Accessible surface: 625.763  Positive charged surface: 448.822  Negative charged surface: 176.94  Volume: 462.875
  Hydrophobic surface: 575.818  Hydrophilic surface: 49.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.