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PUBCHEM-ZINC04187776

 MMsINC code: MMs03097452
Type: Neutral
Formula: C26H42O3
SMILES:   OC1CCCC2=CCC3C4CCC(C(CCC(OCC)=O)C)C4(CCC3C12C)C
InChI:   InChI=1/C26H42O3/c1-5-29-24(28)14-9-17(2)20-12-13-21-19-11-10-18-7-6-8-23(27)26(18,4)22(19)15-16-25(20,21)3/h10,17,19-23,27H,5-9,11-16H2,1-4H3/t17-,19-,20+,21+,22-,23-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.619 g/mol  logS: -7.31236  SlogP: 5.9057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759781  Sterimol/B1: 3.22761  Sterimol/B2: 3.27375  Sterimol/B3: 4.64264
  Sterimol/B4: 6.58557  Sterimol/L: 20.4121 
 
 Surface and Volume Properties
  Accessible surface: 667.643  Positive charged surface: 500.854  Negative charged surface: 166.79  Volume: 421.625
  Hydrophobic surface: 514.658  Hydrophilic surface: 152.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.