NCID-ZINC05954695

MMsINC code: MMs02512857

• Type: Neutral
• Formula: C₂₈H₄₁N₃O₈
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(N(C(=O)C1N(CCC1)C(=O)C(O)C)C)CC(C)C)C(OC(=O)C)C
• InChI: InChI=1/C28H41N3O8/c1-17(2)15-23(30(6)27(36)22-13-10-14-31(22)26(35)18(3)32)25(34)29-24(19(4)39-20(5)33)28(37)38-16-21-11-8-7-9-12-21/h7-9,11-12,17-19,22-24,32H,10,13-16H2,1-6H3,(H,29,34)/t18-,19-,22+,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=176.738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.649 g/mol
• logS: -5.05155
• SlogP: 1.6775
• Reactive groups: 0

Topological Properties

• Globularity: 0.0614603
• Sterimol/B1: 1.97753
• Sterimol/B2: 3.84522
• Sterimol/B3: 6.50991
• Sterimol/B4: 9.53566
• Sterimol/L: 21.2466

Surface and Volume Properties

• Accessible surface: 836.205
• Positive charged surface: 571.489
• Negative charged surface: 264.716
• Volume: 525.5
• Hydrophobic surface: 615.149
• Hydrophilic surface: 221.056

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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