PUBCHEM-ZINC04177605

MMsINC code: MMs03096418

• Type: Neutral
• Formula: C₂₉H₄₁N₅O₇
• SMILES: O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(C(CC)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C29H41N5O7/c1-5-18(4)24(27(38)31-23(17(2)3)28(39)33-15-9-12-20(33)25(30)36)32-26(37)21-13-14-22(35)34(21)29(40)41-16-19-10-7-6-8-11-19/h6-8,10-11,17-18,20-21,23-24H,5,9,12-16H2,1-4H3,(H2,30,36)(H,31,38)(H,32,37)/t18-,20-,21+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=131.336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.675 g/mol
• logS: -5.34106
• SlogP: 1.7286
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826831
• Sterimol/B1: 2.35101
• Sterimol/B2: 2.93503
• Sterimol/B3: 5.80573
• Sterimol/B4: 11.9527
• Sterimol/L: 21.4399

Surface and Volume Properties

• Accessible surface: 909.558
• Positive charged surface: 600.812
• Negative charged surface: 308.746
• Volume: 547.125
• Hydrophobic surface: 621.079
• Hydrophilic surface: 288.479

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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