ANALYTICONDISCOVERY-ZINC04221838

MMsINC code: MMs00030227

• Type: Neutral
• Formula: C₂₂H₃₇N₃O₈
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)CC(O)(CC1O)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C22H37N3O8/c1-12(2)7-13(19(23)31)25-20(32)22(33)8-14(18(30)15(26)9-22)24-16(27)10-21(11-17(28)29)5-3-4-6-21/h12-15,18,26,30,33H,3-11H2,1-2H3,(H2,23,31)(H,24,27)(H,25,32)(H,28,29)/t13-,14+,15-,18-,22+/m1/s1

Potential Energy
Epot(MMFF94)=114.561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.551 g/mol
• logS: -3.63871
• SlogP: -0.8407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0595877
• Sterimol/B1: 2.58957
• Sterimol/B2: 3.16391
• Sterimol/B3: 4.61639
• Sterimol/B4: 8.7975
• Sterimol/L: 18.1458

Surface and Volume Properties

• Accessible surface: 756.771
• Positive charged surface: 546.161
• Negative charged surface: 210.61
• Volume: 436
• Hydrophobic surface: 403.733
• Hydrophilic surface: 353.038

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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