NCID-ZINC05852767

MMsINC code: MMs02508224

• Type: Neutral
• Formula: C₂₇H₃₇N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1ccc[n+](c1)COC(=O)C1CC1)C(=O)NC(C)C
• InChI: InChI=1/C27H36N4O6/c1-17(2)28-26(33)35-14-21-22(15-36-27(34)29-18(3)4)24(31-12-6-8-23(21)31)20-7-5-11-30(13-20)16-37-25(32)19-9-10-19/h5,7,11,13,17-19H,6,8-10,12,14-16H2,1-4H3,(H-,28,29,33,34)/p+1

Potential Energy
Epot(MMFF94)=44.6601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.615 g/mol
• logS: -3.4446
• SlogP: 4.63427
• Reactive groups: 0

Topological Properties

• Globularity: 0.136693
• Sterimol/B1: 4.70818
• Sterimol/B2: 6.22655
• Sterimol/B3: 6.88634
• Sterimol/B4: 8.78081
• Sterimol/L: 21.745

Surface and Volume Properties

• Accessible surface: 909.785
• Positive charged surface: 656.56
• Negative charged surface: 253.225
• Volume: 507.375
• Hydrophobic surface: 606.042
• Hydrophilic surface: 303.743

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0