SIAL-ZINC04565780

MMsINC code: MMs03923130

• Type: Neutral
• Formula: C₂₇H₄₀O₇
• SMILES: O1C2CC3C4C(CCC3(C)C2(O)C(OC(=O)C)CC1OC)C1(C(CC(OC(=O)C)CC1)=CC4)C
• InChI: InChI=1/C27H40O7/c1-15(28)32-18-8-10-25(3)17(12-18)6-7-19-20(25)9-11-26(4)21(19)13-22-27(26,30)23(33-16(2)29)14-24(31-5)34-22/h6,18-24,30H,7-14H2,1-5H3/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=208.076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.61 g/mol
• logS: -4.96518
• SlogP: 3.915
• Reactive groups: 0

Topological Properties

• Globularity: 0.0669179
• Sterimol/B1: 3.30179
• Sterimol/B2: 4.26006
• Sterimol/B3: 5.43432
• Sterimol/B4: 6.45388
• Sterimol/L: 20.0801

Surface and Volume Properties

• Accessible surface: 721.861
• Positive charged surface: 535.015
• Negative charged surface: 186.846
• Volume: 457.5
• Hydrophobic surface: 590.53
• Hydrophilic surface: 131.331

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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