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NCID-ZINC04963804

 MMsINC code: MMs02420449
Type: Neutral
Formula: C22H36O3
SMILES:   O(C)C1CC2=CCC3C4CCC(O)(CCO)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H36O3/c1-20-9-6-16(25-3)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-22(21,24)12-13-23/h4,16-19,23-24H,5-14H2,1-3H3/t16-,17+,18-,19+,20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.527 g/mol  logS: -3.96114  SlogP: 4.0777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970651  Sterimol/B1: 2.27053  Sterimol/B2: 2.44529  Sterimol/B3: 5.69258
  Sterimol/B4: 5.94566  Sterimol/L: 18.2981 
 
 Surface and Volume Properties
  Accessible surface: 579.704  Positive charged surface: 453.362  Negative charged surface: 126.342  Volume: 363.75
  Hydrophobic surface: 446.964  Hydrophilic surface: 132.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.