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SIAL-ZINC04546620

MMsINC code: MMs03922092

Type: Neutral
Formula: C20H32O3
SMILES:   O1C2(CCC3C(CCCC3(C)C)(C)C2(O)C(=O)CC1(C=C)C)C
InChI:   InChI=1/C20H32O3/c1-7-17(4)13-15(21)20(22)18(5)11-8-10-16(2,3)14(18)9-12-19(20,6)23-17/h7,14,22H,1,8-13H2,2-6H3/t14-,17-,18-,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=144.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -4.87692  SlogP: 4.0367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223955  Sterimol/B1: 2.46899  Sterimol/B2: 3.36911  Sterimol/B3: 4.94765
  Sterimol/B4: 6.17106  Sterimol/L: 13.0547 
 
 Surface and Volume Properties
  Accessible surface: 505.74  Positive charged surface: 335.461  Negative charged surface: 170.279  Volume: 329.25
  Hydrophobic surface: 361.029  Hydrophilic surface: 144.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.