ANALYTICONDISCOVERY-ZINC04221874

MMsINC code: MMs00030262

• Type: Neutral
• Formula: C₂₆H₃₇N₃O₉
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)CC2(CCCC2)CC(O)=O)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C26H37N3O9/c1-38-16-6-4-15(5-7-16)10-17(23(27)35)29-24(36)26(37)11-18(22(34)19(30)12-26)28-20(31)13-25(14-21(32)33)8-2-3-9-25/h4-7,17-19,22,30,34,37H,2-3,8-14H2,1H3,(H2,27,35)(H,28,31)(H,29,36)(H,32,33)/t17-,18-,19+,22+,26-/m0/s1

Potential Energy
Epot(MMFF94)=146.168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.594 g/mol
• logS: -3.95904
• SlogP: -0.63553
• Reactive groups: 0

Topological Properties

• Globularity: 0.0429315
• Sterimol/B1: 2.55002
• Sterimol/B2: 2.70741
• Sterimol/B3: 4.54211
• Sterimol/B4: 10.5586
• Sterimol/L: 20.7647

Surface and Volume Properties

• Accessible surface: 820.771
• Positive charged surface: 581.631
• Negative charged surface: 239.14
• Volume: 489.75
• Hydrophobic surface: 496.532
• Hydrophilic surface: 324.239

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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: 3
• Oprea's lead like rule: 0