CHEMSTAR-ZINC04016605

MMsINC code: MMs01087613

• Type: Neutral
• Formula: C₂₈H₃₅N₃O₈
• SMILES: O(C(=O)CCC(NC(=O)C(NC(OC(C)(C)C)=O)CCC(OCc1ccccc1)=O)C(=O)N)c1ccccc1
• InChI: InChI=1/C28H35N3O8/c1-28(2,3)39-27(36)31-22(15-16-23(32)37-18-19-10-6-4-7-11-19)26(35)30-21(25(29)34)14-17-24(33)38-20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=118.967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.601 g/mol
• logS: -5.75664
• SlogP: 3.0256
• Reactive groups: 1

Topological Properties

• Globularity: 0.0765743
• Sterimol/B1: 3.70214
• Sterimol/B2: 4.24915
• Sterimol/B3: 6.06018
• Sterimol/B4: 12.3541
• Sterimol/L: 23.1867

Surface and Volume Properties

• Accessible surface: 940.785
• Positive charged surface: 594.768
• Negative charged surface: 346.016
• Volume: 514.375
• Hydrophobic surface: 663.973
• Hydrophilic surface: 276.812

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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