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NCID-ZINC05029295

 MMsINC code: MMs02430029
Type: Neutral
Formula: C26H42O4
SMILES:   OC(=O)C1=CC2C(CCC3(C2CCC3C(CCCC(C)C)C)C)C1(CCC(O)=O)C
InChI:   InChI=1/C26H42O4/c1-16(2)7-6-8-17(3)19-9-10-20-18-15-22(24(29)30)26(5,14-12-23(27)28)21(18)11-13-25(19,20)4/h15-21H,6-14H2,1-5H3,(H,27,28)(H,29,30)/t17-,18-,19+,20+,21-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.618 g/mol  logS: -9.35189  SlogP: 6.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916347  Sterimol/B1: 2.39559  Sterimol/B2: 4.40437  Sterimol/B3: 4.50354
  Sterimol/B4: 6.44318  Sterimol/L: 19.733 
 
 Surface and Volume Properties
  Accessible surface: 697.369  Positive charged surface: 478.128  Negative charged surface: 219.241  Volume: 437.125
  Hydrophobic surface: 428.424  Hydrophilic surface: 268.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02430030
NCID-ZINC05029295