NCID-ZINC05125132

MMsINC code: MMs02444254

• Type: Neutral
• Formula: C₂₇H₄₀N₂O₉
• SMILES: O(C(C)(C)C)C(=O)CCC(NC(OCc1ccccc1)=O)C(=O)NC(CCC(OC(C)(C)C)=O)C(OC)=O
• InChI: InChI=1/C27H40N2O9/c1-26(2,3)37-21(30)15-13-19(29-25(34)36-17-18-11-9-8-10-12-18)23(32)28-20(24(33)35-7)14-16-22(31)38-27(4,5)6/h8-12,19-20H,13-17H2,1-7H3,(H,28,32)(H,29,34)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=104.256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.622 g/mol
• logS: -5.13555
• SlogP: 3.4494
• Reactive groups: 1

Topological Properties

• Globularity: 0.172439
• Sterimol/B1: 2.53668
• Sterimol/B2: 4.34502
• Sterimol/B3: 8.97164
• Sterimol/B4: 13.8054
• Sterimol/L: 21.2817

Surface and Volume Properties

• Accessible surface: 955.76
• Positive charged surface: 654.362
• Negative charged surface: 301.399
• Volume: 520.875
• Hydrophobic surface: 694.384
• Hydrophilic surface: 261.376

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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