PUBCHEM-ZINC06134929

MMsINC code: MMs03555083

• Type: Neutral
• Formula: C₂₇H₄₄N₄O₆
• SMILES: O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C27H44N4O6/c1-17(2)13-20(23(28)32)29-24(33)21(14-18(3)4)30-25(34)22(31-26(35)37-27(5,6)7)16-36-15-19-11-9-8-10-12-19/h8-12,17-18,20-22H,13-16H2,1-7H3,(H2,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=136.773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.671 g/mol
• logS: -6.47464
• SlogP: 2.91
• Reactive groups: 0

Topological Properties

• Globularity: 0.101199
• Sterimol/B1: 4.82614
• Sterimol/B2: 5.86837
• Sterimol/B3: 5.96291
• Sterimol/B4: 8.44969
• Sterimol/L: 20.3699

Surface and Volume Properties

• Accessible surface: 882.635
• Positive charged surface: 597.56
• Negative charged surface: 285.075
• Volume: 522.875
• Hydrophobic surface: 589.845
• Hydrophilic surface: 292.79

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0