PUBCHEM-ZINC05751022

MMsINC code: MMs03370543

• Type: Neutral
• Formula: C₂₁H₂₈O₆
• SMILES: OC1(C(=O)CO)C2(CC(O)C3C(C2CC1O)CCC1=CC(=O)C=CC13C)C
• InChI: InChI=1/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14+,15+,16+,18+,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=175.562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.449 g/mol
• logS: -2.95259
• SlogP: 0.5284
• Reactive groups: 1

Topological Properties

• Globularity: 0.184725
• Sterimol/B1: 2.01055
• Sterimol/B2: 4.50572
• Sterimol/B3: 4.68066
• Sterimol/B4: 6.52668
• Sterimol/L: 15.0902

Surface and Volume Properties

• Accessible surface: 552.527
• Positive charged surface: 375.995
• Negative charged surface: 176.532
• Volume: 347.625
• Hydrophobic surface: 298.986
• Hydrophilic surface: 253.541

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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