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NCID-ZINC05641800

 MMsINC code: MMs02482513
Type: Neutral
Formula: C19H24O8
SMILES:   O1CC12C1OC3C=C(C)C(=O)CC3(COC(=O)C)C2(C)C(OC(=O)C)C1O
InChI:   InChI=1/C19H24O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,13-16,23H,6-8H2,1-4H3/t13-,14+,15-,16+,17+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.393 g/mol  logS: -2.06473  SlogP: 0.3039  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263853  Sterimol/B1: 2.45674  Sterimol/B2: 3.23963  Sterimol/B3: 5.03209
  Sterimol/B4: 9.15092  Sterimol/L: 13.7227 
 
 Surface and Volume Properties
  Accessible surface: 543.664  Positive charged surface: 324.211  Negative charged surface: 219.453  Volume: 335.125
  Hydrophobic surface: 371.622  Hydrophilic surface: 172.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.