ANALYTICONDISCOVERY-ZINC04221590

MMsINC code: MMs00029974

• Type: Neutral
• Formula: C₂₈H₄₁N₅O₈
• SMILES: O(C(=O)NCC=C)C1CC(O)(CC(NC(=O)NC2CCCCC2)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C28H41N5O8/c1-3-13-30-27(38)41-22-16-28(39,15-21(23(22)34)33-26(37)31-18-7-5-4-6-8-18)25(36)32-20(24(29)35)14-17-9-11-19(40-2)12-10-17/h3,9-12,18,20-23,34,39H,1,4-8,13-16H2,2H3,(H2,29,35)(H,30,38)(H,32,36)(H2,31,33,37)/t20-,21-,22+,23+,28-/m0/s1

Potential Energy
Epot(MMFF94)=74.5386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.663 g/mol
• logS: -4.29927
• SlogP: 0.37487
• Reactive groups: 1

Topological Properties

• Globularity: 0.0482599
• Sterimol/B1: 2.28858
• Sterimol/B2: 5.91304
• Sterimol/B3: 8.3709
• Sterimol/B4: 9.80939
• Sterimol/L: 21.9615

Surface and Volume Properties

• Accessible surface: 918.661
• Positive charged surface: 653.504
• Negative charged surface: 265.157
• Volume: 541.875
• Hydrophobic surface: 580.204
• Hydrophilic surface: 338.457

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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