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PUBCHEM-ZINC05752134

 MMsINC code: MMs03371366
Type: Neutral
Formula: C25H36O4
SMILES:   O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)C)C)C(=O)C
InChI:   InChI=1/C25H36O4/c1-14-11-17-18(23(5)9-7-16(27)12-19(14)23)8-10-24(6)20(17)13-21-25(24,15(2)26)29-22(3,4)28-21/h12,14,17-18,20-21H,7-11,13H2,1-6H3/t14-,17+,18+,20+,21+,23+,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.559 g/mol  logS: -6.46327  SlogP: 4.8535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136474  Sterimol/B1: 2.27756  Sterimol/B2: 4.22715  Sterimol/B3: 4.2796
  Sterimol/B4: 8.45465  Sterimol/L: 15.434 
 
 Surface and Volume Properties
  Accessible surface: 603.256  Positive charged surface: 397.932  Negative charged surface: 205.324  Volume: 398
  Hydrophobic surface: 439.047  Hydrophilic surface: 164.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.