PUBCHEM-ZINC06190437

MMsINC code: MMs03590662

• Type: Neutral
• Formula: C₂₉H₄₁N₅O₇
• SMILES: O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C29H41N5O7/c1-17(2)15-20(28(39)33-14-8-11-21(33)25(30)36)31-27(38)24(18(3)4)32-26(37)22-12-13-23(35)34(22)29(40)41-16-19-9-6-5-7-10-19/h5-7,9-10,17-18,20-22,24H,8,11-16H2,1-4H3,(H2,30,36)(H,31,38)(H,32,37)/t20-,21-,22+,24-/m1/s1

Potential Energy
Epot(MMFF94)=145.967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.675 g/mol
• logS: -5.65451
• SlogP: 1.7286
• Reactive groups: 0

Topological Properties

• Globularity: 0.118315
• Sterimol/B1: 3.16205
• Sterimol/B2: 4.31654
• Sterimol/B3: 7.283
• Sterimol/B4: 8.29018
• Sterimol/L: 23.1684

Surface and Volume Properties

• Accessible surface: 915.602
• Positive charged surface: 620.542
• Negative charged surface: 295.06
• Volume: 541.5
• Hydrophobic surface: 642.376
• Hydrophilic surface: 273.226

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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