NCID-ZINC04896454

MMsINC code: MMs02413537

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NC1(CCCC1)C(=O)NCC(O)=O
• InChI: InChI=1/C18H23N3O6/c22-14(10-20-17(26)27-12-13-6-2-1-3-7-13)21-18(8-4-5-9-18)16(25)19-11-15(23)24/h1-3,6-7H,4-5,8-12H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)

Potential Energy
Epot(MMFF94)=65.1505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.397 g/mol
• logS: -2.90473
• SlogP: 0.809
• Reactive groups: 0

Topological Properties

• Globularity: 0.0628501
• Sterimol/B1: 2.37401
• Sterimol/B2: 4.84031
• Sterimol/B3: 5.4324
• Sterimol/B4: 7.25846
• Sterimol/L: 18.3386

Surface and Volume Properties

• Accessible surface: 672.307
• Positive charged surface: 434.722
• Negative charged surface: 237.585
• Volume: 345.5
• Hydrophobic surface: 444.837
• Hydrophilic surface: 227.47

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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