NCID-ZINC05706597

MMsINC code: MMs02487307

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(C(O)C)C(O)=O
• InChI: InChI=1/C16H21N3O7/c1-10(20)14(15(23)24)19-13(22)8-17-12(21)7-18-16(25)26-9-11-5-3-2-4-6-11/h2-6,10,14,20H,7-9H2,1H3,(H,17,21)(H,18,25)(H,19,22)(H,23,24)/t10-,14-/m1/s1

Potential Energy
Epot(MMFF94)=61.8724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.358 g/mol
• logS: -2.07348
• SlogP: -0.7544
• Reactive groups: 0

Topological Properties

• Globularity: 0.0268342
• Sterimol/B1: 2.64292
• Sterimol/B2: 3.12212
• Sterimol/B3: 4.34853
• Sterimol/B4: 4.6373
• Sterimol/L: 22.5079

Surface and Volume Properties

• Accessible surface: 668.399
• Positive charged surface: 428.095
• Negative charged surface: 240.305
• Volume: 330
• Hydrophobic surface: 363.574
• Hydrophilic surface: 304.825

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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