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IBS-ZINC04040290

 MMsINC code: MMs01876755
Type: Neutral
Formula: C25H40O5
SMILES:   O1CCOC1(C)C1CCC2C3C(C4(C(CC5(OCCO5)CC4)CC3)C)C(O)CC12C
InChI:   InChI=1/C25H40O5/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h16-21,26H,4-15H2,1-3H3/t16-,17-,18+,19+,20-,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.59 g/mol  logS: -5.72344  SlogP: 4.1222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932035  Sterimol/B1: 2.08491  Sterimol/B2: 3.83057  Sterimol/B3: 5.31366
  Sterimol/B4: 6.13354  Sterimol/L: 18.8724 
 
 Surface and Volume Properties
  Accessible surface: 623.989  Positive charged surface: 513.39  Negative charged surface: 110.599  Volume: 410.375
  Hydrophobic surface: 529.007  Hydrophilic surface: 94.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.