NCID-ZINC06002436

MMsINC code: MMs02514476

• Type: Neutral
• Formula: C₃₁H₃₈N₄O₉
• SMILES: O=C1NC(CCC(=O)NCCCCC1NC(=O)C(NC(OCc1ccccc1)=O)CC(OCc1ccccc1)=O)C(OC)=O
• InChI: InChI=1/C31H38N4O9/c1-42-30(40)24-15-16-26(36)32-17-9-8-14-23(28(38)34-24)33-29(39)25(18-27(37)43-19-21-10-4-2-5-11-21)35-31(41)44-20-22-12-6-3-7-13-22/h2-7,10-13,23-25H,8-9,14-20H2,1H3,(H,32,36)(H,33,39)(H,34,38)(H,35,41)/t23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=216.041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.664 g/mol
• logS: -5.42954
• SlogP: 2.1706
• Reactive groups: 1

Topological Properties

• Globularity: 0.0968307
• Sterimol/B1: 2.34465
• Sterimol/B2: 8.77691
• Sterimol/B3: 8.81471
• Sterimol/B4: 9.20478
• Sterimol/L: 20.0156

Surface and Volume Properties

• Accessible surface: 970.484
• Positive charged surface: 679.751
• Negative charged surface: 290.733
• Volume: 563.625
• Hydrophobic surface: 790.272
• Hydrophilic surface: 180.212

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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