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NCID-ZINC05492456

 MMsINC code: MMs02465952
Type: Neutral
Formula: C19H26O6
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C(C)C)\C=C(\C)/C(O)CC1OC1(C2)C
InChI:   InChI=1/C19H26O6/c1-9(2)17(21)23-13-6-10(3)12(20)7-15-19(5,25-15)8-14-16(13)11(4)18(22)24-14/h6,9,12-16,20H,4,7-8H2,1-3,5H3/b10-6+/t12-,13-,14+,15-,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.411 g/mol  logS: -2.72022  SlogP: 1.9105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167658  Sterimol/B1: 2.65768  Sterimol/B2: 3.71444  Sterimol/B3: 4.81943
  Sterimol/B4: 8.28321  Sterimol/L: 13.7247 
 
 Surface and Volume Properties
  Accessible surface: 537.098  Positive charged surface: 320.608  Negative charged surface: 216.49  Volume: 335.625
  Hydrophobic surface: 329.801  Hydrophilic surface: 207.297
 
 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.