NCID-ZINC06041835

MMsINC code: MMs02519995

• Type: Neutral
• Formula: C₂₉H₄₂N₂O₉
• SMILES: O1C(C)C(NC(=O)c2cccc(NC=O)c2OC)C(OC(C)C(OC(=O)CC(C)C)C(CCCCCC)C1=O)=O
• InChI: InChI=1/C29H42N2O9/c1-7-8-9-10-12-21-25(40-23(33)15-17(2)3)19(5)39-29(36)24(18(4)38-28(21)35)31-27(34)20-13-11-14-22(30-16-32)26(20)37-6/h11,13-14,16-19,21,24-25H,7-10,12,15H2,1-6H3,(H,30,32)(H,31,34)/t18-,19+,21-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=240.198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.66 g/mol
• logS: -7.60689
• SlogP: 3.7834
• Reactive groups: 1

Topological Properties

• Globularity: 0.218575
• Sterimol/B1: 2.03907
• Sterimol/B2: 4.88858
• Sterimol/B3: 6.82128
• Sterimol/B4: 14.7459
• Sterimol/L: 17.636

Surface and Volume Properties

• Accessible surface: 887.186
• Positive charged surface: 631.968
• Negative charged surface: 255.219
• Volume: 535.375
• Hydrophobic surface: 629.068
• Hydrophilic surface: 258.118

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0