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NCID-ZINC05648650

 MMsINC code: MMs02483042
Type: Neutral
Formula: C20H24O6
SMILES:   O1C(CC2(C3CCCC4(OC4)C3(CO)C(=O)CC2C)C1=O)c1ccoc1
InChI:   InChI=1/C20H24O6/c1-12-7-16(22)20(10-21)15(3-2-5-18(20)11-25-18)19(12)8-14(26-17(19)23)13-4-6-24-9-13/h4,6,9,12,14-15,21H,2-3,5,7-8,10-11H2,1H3/t12-,14+,15+,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.406 g/mol  logS: -3.28992  SlogP: 2.5062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201374  Sterimol/B1: 2.0157  Sterimol/B2: 2.43794  Sterimol/B3: 5.93804
  Sterimol/B4: 7.56378  Sterimol/L: 14.0713 
 
 Surface and Volume Properties
  Accessible surface: 520.49  Positive charged surface: 302.4  Negative charged surface: 218.089  Volume: 326.375
  Hydrophobic surface: 377.311  Hydrophilic surface: 143.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.