NCID-ZINC05852781

MMsINC code: MMs02508227

• Type: Neutral
• Formula: C₂₇H₃₇N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1cc[n+](cc1)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(31-11-5-6-23(21)31)19-9-12-30(13-10-19)16-37-25(32)20-7-8-20/h9-10,12-13,17-18,20H,5-8,11,14-16H2,1-4H3,(H-,28,29,33,34)/p+1

Potential Energy
Epot(MMFF94)=41.3813 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: 0.0631094
• Sterimol/B1: 3.1339
• Sterimol/B2: 4.78612
• Sterimol/B3: 7.48062
• Sterimol/B4: 8.03536
• Sterimol/L: 21.9011

Surface and Volume Properties

• Accessible surface: 922.42
• Positive charged surface: 671.155
• Negative charged surface: 251.265
• Volume: 504.5
• Hydrophobic surface: 601.83
• Hydrophilic surface: 320.59

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