MICROSOURCE-ZINC03978447

MMsINC code: MMs02189108

• Type: Neutral
• Formula: C₂₉H₃₄O₁₅
• SMILES: O1C(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1cc2OC(=CC(=O)c2c(O)c1OC)c1ccc(OC)cc1
• InChI: InChI=1/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29-/m0/s1

Potential Energy
Epot(MMFF94)=234.177 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.576 g/mol
• logS: -3.93671
• SlogP: -0.9439
• Reactive groups: 1

Topological Properties

• Globularity: 0.228468
• Sterimol/B1: 2.49446
• Sterimol/B2: 5.25997
• Sterimol/B3: 5.44964
• Sterimol/B4: 11.1285
• Sterimol/L: 19.175

Surface and Volume Properties

• Accessible surface: 858.781
• Positive charged surface: 602.096
• Negative charged surface: 256.685
• Volume: 532.75
• Hydrophobic surface: 488.364
• Hydrophilic surface: 370.417

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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