NCID-ZINC06002447

MMsINC code: MMs02514480

• Type: Neutral
• Formula: C₃₂H₄₁N₅O₈
• SMILES: O=C1NCCC(=O)NCCCCC(NC(=O)C(NC(OCc2ccccc2)=O)CC(OCc2ccccc2)=O)C(=O)NC1(C)C
• InChI: InChI=1/C32H41N5O8/c1-32(2)30(42)34-18-16-26(38)33-17-10-9-15-24(29(41)37-32)35-28(40)25(19-27(39)44-20-22-11-5-3-6-12-22)36-31(43)45-21-23-13-7-4-8-14-23/h3-8,11-14,24-25H,9-10,15-21H2,1-2H3,(H,33,38)(H,34,42)(H,35,40)(H,36,43)(H,37,41)/t24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=127.118 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 623.707 g/mol
• logS: -5.64659
• SlogP: 2.1337
• Reactive groups: 1

Topological Properties

• Globularity: 0.0511646
• Sterimol/B1: 2.49687
• Sterimol/B2: 5.28278
• Sterimol/B3: 5.66978
• Sterimol/B4: 12.6929
• Sterimol/L: 20.5536

Surface and Volume Properties

• Accessible surface: 985.884
• Positive charged surface: 655.625
• Negative charged surface: 330.259
• Volume: 586.625
• Hydrophobic surface: 780.984
• Hydrophilic surface: 204.9

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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