MICROSOURCE-ZINC03984043

MMsINC code: MMs02189710

• Type: Neutral
• Formula: C₂₉H₂₂O₁₄
• SMILES: O1c2c(CC(OC(=O)c3cc(O)c(O)c(O)c3)C1c1cc(O)c(O)cc1)c(OC(=O)c1cc(O)c(O)c(O)c1)cc(O)c2
• InChI: InChI=1/C29H22O14/c30-14-8-22-15(23(9-14)42-28(39)12-4-18(33)25(37)19(34)5-12)10-24(27(41-22)11-1-2-16(31)17(32)3-11)43-29(40)13-6-20(35)26(38)21(36)7-13/h1-9,24,27,30-38H,10H2/t24-,27-/m1/s1

Potential Energy
Epot(MMFF94)=183.274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.481 g/mol
• logS: -4.41961
• SlogP: 3.25347
• Reactive groups: 0

Topological Properties

• Globularity: 0.236091
• Sterimol/B1: 4.70771
• Sterimol/B2: 5.01507
• Sterimol/B3: 7.24012
• Sterimol/B4: 9.62394
• Sterimol/L: 18.3848

Surface and Volume Properties

• Accessible surface: 856.315
• Positive charged surface: 515.243
• Negative charged surface: 341.072
• Volume: 492
• Hydrophobic surface: 368.599
• Hydrophilic surface: 487.716

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0