NCID-ZINC05460465

MMsINC code: MMs02463754

• Type: Neutral
• Formula: C₃₁H₃₇N₅O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N(C(OCc1ccccc1)=O)C(OCc1ccccc1)=O)CCCCN)C(=O)NN
• InChI: InChI=1/C31H37N5O7/c32-18-8-7-13-27(29(39)34-26(28(38)35-33)19-22-14-16-25(37)17-15-22)36(30(40)42-20-23-9-3-1-4-10-23)31(41)43-21-24-11-5-2-6-12-24/h1-6,9-12,14-17,26-27,37H,7-8,13,18-21,32-33H2,(H,34,39)(H,35,38)/t26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=118.301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 591.665 g/mol
• logS: -5.92902
• SlogP: 3.41537
• Reactive groups: 0

Topological Properties

• Globularity: 0.258389
• Sterimol/B1: 3.78503
• Sterimol/B2: 4.46639
• Sterimol/B3: 8.70593
• Sterimol/B4: 10.9396
• Sterimol/L: 17.3277

Surface and Volume Properties

• Accessible surface: 926.43
• Positive charged surface: 640.718
• Negative charged surface: 285.713
• Volume: 562.25
• Hydrophobic surface: 624.511
• Hydrophilic surface: 301.919

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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