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SIAL-ZINC00402851

 MMsINC code: MMs03912660
Type: Neutral
Formula: C20H32O4
SMILES:   O1C2(C(C3(C(C(O)C2O)C(CCC3)(C)C)C)C(=O)CC1(C=C)C)C
InChI:   InChI=1/C20H32O4/c1-7-18(4)11-12(21)14-19(5)10-8-9-17(2,3)15(19)13(22)16(23)20(14,6)24-18/h7,13-16,22-23H,1,8-11H2,2-6H3/t13-,14+,15+,16+,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=170.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.472 g/mol  logS: -4.34077  SlogP: 2.8634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266009  Sterimol/B1: 2.91783  Sterimol/B2: 3.69292  Sterimol/B3: 5.54101
  Sterimol/B4: 5.62946  Sterimol/L: 12.8881 
 
 Surface and Volume Properties
  Accessible surface: 505.651  Positive charged surface: 348.238  Negative charged surface: 157.412  Volume: 334
  Hydrophobic surface: 319.846  Hydrophilic surface: 185.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.