SIAL-ZINC04534261

MMsINC code: MMs03919161

• Type: Neutral
• Formula: C₂₅H₂₉NO₈
• SMILES: O1C2C(OC(OC2)c2ccccc2)C(OC(C(O)=O)C)C(NC(=O)C)C1OCc1ccccc1
• InChI: InChI=1/C25H29NO8/c1-15(23(28)29)32-22-20(26-16(2)27)25(30-13-17-9-5-3-6-10-17)33-19-14-31-24(34-21(19)22)18-11-7-4-8-12-18/h3-12,15,19-22,24-25H,13-14H2,1-2H3,(H,26,27)(H,28,29)/t15-,19-,20-,21-,22-,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=119.298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.506 g/mol
• logS: -4.40166
• SlogP: 2.7672
• Reactive groups: 0

Topological Properties

• Globularity: 0.228122
• Sterimol/B1: 2.20238
• Sterimol/B2: 5.08292
• Sterimol/B3: 7.51449
• Sterimol/B4: 8.00305
• Sterimol/L: 17.0182

Surface and Volume Properties

• Accessible surface: 738.78
• Positive charged surface: 439.204
• Negative charged surface: 299.576
• Volume: 435.5
• Hydrophobic surface: 566.395
• Hydrophilic surface: 172.385

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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