NCID-ZINC05125131

MMsINC code: MMs02444252

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₇
• SMILES: O1C(CN)C(O)C(O)C(NC(=O)c2ccccc2)C1OC1C(O)C(O)C(N)CC1N
• InChI: InChI=1/C19H30N4O7/c20-7-11-14(25)15(26)12(23-18(28)8-4-2-1-3-5-8)19(29-11)30-17-10(22)6-9(21)13(24)16(17)27/h1-5,9-17,19,24-27H,6-7,20-22H2,(H,23,28)/t9-,10+,11-,12-,13-,14+,15+,16-,17+,19+/m0/s1

Potential Energy
Epot(MMFF94)=157.348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.47 g/mol
• logS: -0.46039
• SlogP: -3.6443
• Reactive groups: 0

Topological Properties

• Globularity: 0.148314
• Sterimol/B1: 2.76414
• Sterimol/B2: 3.64589
• Sterimol/B3: 4.59885
• Sterimol/B4: 8.22771
• Sterimol/L: 15.3838

Surface and Volume Properties

• Accessible surface: 628.602
• Positive charged surface: 477.639
• Negative charged surface: 150.963
• Volume: 382.5
• Hydrophobic surface: 346.562
• Hydrophilic surface: 282.04

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0