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PUBCHEM-ZINC06050182

 MMsINC code: MMs03514795
Type: Neutral
Formula: C23H36O3
SMILES:   O1CCOC12CCC1(C(=CCC3C4CCC(O)C4(CCC13)C)C2(C)C)C
InChI:   InChI=1/C23H36O3/c1-20(2)18-7-5-15-16-6-8-19(24)22(16,4)10-9-17(15)21(18,3)11-12-23(20)25-13-14-26-23/h7,15-17,19,24H,5-6,8-14H2,1-4H3/t15-,16-,17+,19+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.538 g/mol  logS: -4.71289  SlogP: 4.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145424  Sterimol/B1: 2.45469  Sterimol/B2: 2.59018  Sterimol/B3: 5.50432
  Sterimol/B4: 6.18222  Sterimol/L: 15.6112 
 
 Surface and Volume Properties
  Accessible surface: 563.767  Positive charged surface: 443.287  Negative charged surface: 120.479  Volume: 369
  Hydrophobic surface: 450.531  Hydrophilic surface: 113.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.