NCID-ZINC04769473

MMsINC code: MMs02402254

• Type: Neutral
• Formula: C₂₀H₂₂O₇
• SMILES: O(C)c1cc(ccc1O)C1c2cc(O)c(OC)cc2CC(C(O)=O)C1CO
• InChI: InChI=1/C20H22O7/c1-26-17-6-10(3-4-15(17)22)19-12-8-16(23)18(27-2)7-11(12)5-13(20(24)25)14(19)9-21/h3-4,6-8,13-14,19,21-23H,5,9H2,1-2H3,(H,24,25)/t13-,14-,19+/m0/s1

Potential Energy
Epot(MMFF94)=139.24 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.389 g/mol
• logS: -2.24921
• SlogP: 2.11227
• Reactive groups: 0

Topological Properties

• Globularity: 0.167328
• Sterimol/B1: 2.21966
• Sterimol/B2: 5.67583
• Sterimol/B3: 6.03533
• Sterimol/B4: 6.84482
• Sterimol/L: 15.3969

Surface and Volume Properties

• Accessible surface: 597.553
• Positive charged surface: 455.324
• Negative charged surface: 142.228
• Volume: 335.125
• Hydrophobic surface: 362.61
• Hydrophilic surface: 234.943

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1