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NCID-ZINC05641789

 MMsINC code: MMs02482504
Type: Neutral
Formula: C20H30O6
SMILES:   O1CC12C1OC3C=C(CCC3(CO)C2(C)C(O)C1OC1OCCCC1)C
InChI:   InChI=1/C20H30O6/c1-12-6-7-19(10-21)13(9-12)25-17-15(26-14-5-3-4-8-23-14)16(22)18(19,2)20(17)11-24-20/h9,13-17,21-22H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.454 g/mol  logS: -2.44861  SlogP: 1.5342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168571  Sterimol/B1: 2.13906  Sterimol/B2: 3.20562  Sterimol/B3: 5.57894
  Sterimol/B4: 9.3335  Sterimol/L: 14.4976 
 
 Surface and Volume Properties
  Accessible surface: 570.221  Positive charged surface: 429.186  Negative charged surface: 141.035  Volume: 344.5
  Hydrophobic surface: 460.334  Hydrophilic surface: 109.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.