NCID-ZINC05807980

MMsINC code: MMs02498088

• Type: Neutral
• Formula: C₃₁H₄₁N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)CCC(NC(=O)c1[nH]c2c(c1)cccc2)C(=O)N(CCCCC)CCCCC
• InChI: InChI=1/C31H41N3O4/c1-3-5-12-20-34(21-13-6-4-2)31(37)27(18-19-29(35)38-23-24-14-8-7-9-15-24)33-30(36)28-22-25-16-10-11-17-26(25)32-28/h7-11,14-17,22,27,32H,3-6,12-13,18-21,23H2,1-2H3,(H,33,36)/t27-/m0/s1

Potential Energy
Epot(MMFF94)=83.0444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.686 g/mol
• logS: -7.41901
• SlogP: 6.2653
• Reactive groups: 1

Topological Properties

• Globularity: 0.300234
• Sterimol/B1: 2.55144
• Sterimol/B2: 8.19583
• Sterimol/B3: 9.49924
• Sterimol/B4: 10.9863
• Sterimol/L: 20.0401

Surface and Volume Properties

• Accessible surface: 959.529
• Positive charged surface: 625.213
• Negative charged surface: 328.778
• Volume: 534.75
• Hydrophobic surface: 803.508
• Hydrophilic surface: 156.021

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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