NCID-ZINC05883008

MMsINC code: MMs02509294

• Type: Ionized
• Formula: C₂₇H₄₃N₆O₇+
• SMILES: OCC(NC(=O)C(NC(=O)C1[NH+](CCC1)CC(NC(=O)C([NH3+])CC(=O)N)Cc1ccccc1)C(CC)C)C(=O)[O-]
• InChI: InChI=1/C27H42N6O7/c1-3-16(2)23(26(38)31-20(15-34)27(39)40)32-25(37)21-10-7-11-33(21)14-18(12-17-8-5-4-6-9-17)30-24(36)19(28)13-22(29)35/h4-6,8-9,16,18-21,23,34H,3,7,10-15,28H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,37)(H,39,40)/p+1/t16-,18-,19-,20+,21+,23+/m1/s1

Potential Energy
Epot(MMFF94)=93.8272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.676 g/mol
• logS: -3.49067
• SlogP: -4.99503
• Reactive groups: 0

Topological Properties

• Globularity: 0.17724
• Sterimol/B1: 3.46743
• Sterimol/B2: 5.39086
• Sterimol/B3: 7.00907
• Sterimol/B4: 7.76201
• Sterimol/L: 16.8749

Surface and Volume Properties

• Accessible surface: 850.69
• Positive charged surface: 561.382
• Negative charged surface: 289.309
• Volume: 546.375
• Hydrophobic surface: 498.723
• Hydrophilic surface: 351.967

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 2
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0