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CHEMBLOCK-ZINC04143439

 MMsINC code: MMs00543633
Type: Neutral
Formula: C22H38O4
SMILES:   O1C2(CCC1(CO)C)C1(C(CCC2C)C2(C(OC(OC2)(C)C)CC1)C)C
InChI:   InChI=1/C22H38O4/c1-15-7-8-16-20(5)14-24-18(2,3)25-17(20)9-10-21(16,6)22(15)12-11-19(4,13-23)26-22/h15-17,23H,7-14H2,1-6H3/t15-,16+,17-,19+,20-,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=164.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.542 g/mol  logS: -4.00901  SlogP: 4.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179466  Sterimol/B1: 2.63482  Sterimol/B2: 4.15062  Sterimol/B3: 4.43144
  Sterimol/B4: 6.84897  Sterimol/L: 15.1639 
 
 Surface and Volume Properties
  Accessible surface: 566.864  Positive charged surface: 418.439  Negative charged surface: 148.425  Volume: 376.375
  Hydrophobic surface: 412.776  Hydrophilic surface: 154.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.