PUBCHEM-ZINC05599128

MMsINC code: MMs03319124

• Type: Neutral
• Formula: C₂₃H₃₆O₇
• SMILES: O1C(CC)C(\C=C(\C=C\C(=O)C(CC2C(OC(O)C2)C(C)C(O)CC1=O)C)/C)CO
• InChI: InChI=1/C23H36O7/c1-5-20-17(12-24)8-13(2)6-7-18(25)14(3)9-16-10-21(27)30-23(16)15(4)19(26)11-22(28)29-20/h6-8,14-17,19-21,23-24,26-27H,5,9-12H2,1-4H3/b7-6+,13-8+/t14-,15-,16-,17+,19-,20-,21-,23-/m1/s1

Potential Energy
Epot(MMFF94)=145.102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.534 g/mol
• logS: -2.52001
• SlogP: 2.1387
• Reactive groups: 1

Topological Properties

• Globularity: 0.13282
• Sterimol/B1: 1.969
• Sterimol/B2: 3.07069
• Sterimol/B3: 4.8406
• Sterimol/B4: 9.04366
• Sterimol/L: 15.1041

Surface and Volume Properties

• Accessible surface: 640.77
• Positive charged surface: 442.809
• Negative charged surface: 197.961
• Volume: 413.375
• Hydrophobic surface: 405.041
• Hydrophilic surface: 235.729

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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