PUBCHEM-ZINC03870811

MMsINC code: MMs03079936

• Type: Neutral
• Formula: C₂₅H₃₄N₄O₈
• SMILES: O(C(=O)CCC(NC(=O)CNC(=O)c1ccc(cc1)\C=C/C(OC)=O)C(=O)NC(CC(C)C)C(=O)N)C
• InChI: InChI=1/C25H34N4O8/c1-15(2)13-19(23(26)33)29-25(35)18(10-12-22(32)37-4)28-20(30)14-27-24(34)17-8-5-16(6-9-17)7-11-21(31)36-3/h5-9,11,15,18-19H,10,12-14H2,1-4H3,(H2,26,33)(H,27,34)(H,28,30)(H,29,35)/b11-7-/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=136.744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.567 g/mol
• logS: -5.09354
• SlogP: 0.0568
• Reactive groups: 1

Topological Properties

• Globularity: 0.0318436
• Sterimol/B1: 3.26738
• Sterimol/B2: 4.5036
• Sterimol/B3: 6.99993
• Sterimol/B4: 7.48238
• Sterimol/L: 23.7386

Surface and Volume Properties

• Accessible surface: 884.104
• Positive charged surface: 610.049
• Negative charged surface: 274.055
• Volume: 485.875
• Hydrophobic surface: 574.165
• Hydrophilic surface: 309.939

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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