NCID-ZINC06002469

MMsINC code: MMs02514491

• Type: Neutral
• Formula: C₁₆H₂₆N₄O₇
• SMILES: O=C1NC(CCC(=O)NCCCCC1NC(=O)C(N)CC(O)=O)C(OC)=O
• InChI: InChI=1/C16H26N4O7/c1-27-16(26)11-5-6-12(21)18-7-3-2-4-10(15(25)20-11)19-14(24)9(17)8-13(22)23/h9-11H,2-8,17H2,1H3,(H,18,21)(H,19,24)(H,20,25)(H,22,23)/t9-,10+,11-/m1/s1

Potential Energy
Epot(MMFF94)=116.628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.405 g/mol
• logS: -0.92338
• SlogP: -1.9887
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559702
• Sterimol/B1: 2.25162
• Sterimol/B2: 3.14045
• Sterimol/B3: 3.23182
• Sterimol/B4: 11.5841
• Sterimol/L: 16.2708

Surface and Volume Properties

• Accessible surface: 623.443
• Positive charged surface: 464.274
• Negative charged surface: 159.169
• Volume: 343.25
• Hydrophobic surface: 357.164
• Hydrophilic surface: 266.279

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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