PUBCHEM-ZINC04544945

MMsINC code: MMs03131771

• Type: Neutral
• Formula: C₂₅H₂₆ClNO₉
• SMILES: Clc1cc(OC)c(NC(=O)c2cc3c(cc2OC2OC(CO)C(O)C(O)C2O)cccc3)cc1OC
• InChI: InChI=1/C25H26ClNO9/c1-33-18-10-16(19(34-2)9-15(18)26)27-24(32)14-7-12-5-3-4-6-13(12)8-17(14)35-25-23(31)22(30)21(29)20(11-28)36-25/h3-10,20-23,25,28-31H,11H2,1-2H3,(H,27,32)/t20-,21+,22+,23-,25+/m0/s1

Potential Energy
Epot(MMFF94)=187.964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.934 g/mol
• logS: -5.48023
• SlogP: 1.9414
• Reactive groups: 0

Topological Properties

• Globularity: 0.163543
• Sterimol/B1: 2.44861
• Sterimol/B2: 3.13261
• Sterimol/B3: 6.77616
• Sterimol/B4: 11.547
• Sterimol/L: 15.8145

Surface and Volume Properties

• Accessible surface: 760.608
• Positive charged surface: 519.198
• Negative charged surface: 233.023
• Volume: 450
• Hydrophobic surface: 567.118
• Hydrophilic surface: 193.49

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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