PUBCHEM-ZINC03870419

MMsINC code: MMs03079582

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄
• SMILES: O=C(NC(Cc1ccccc1)C(=O)NC)C(CC(C)C)CC(=O)NO
• InChI: InChI=1/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=90.2763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.431 g/mol
• logS: -3.35827
• SlogP: 1.01767
• Reactive groups: 0

Topological Properties

• Globularity: 0.251321
• Sterimol/B1: 2.3644
• Sterimol/B2: 5.57715
• Sterimol/B3: 6.57366
• Sterimol/B4: 7.21778
• Sterimol/L: 14.1515

Surface and Volume Properties

• Accessible surface: 623.819
• Positive charged surface: 423.981
• Negative charged surface: 199.839
• Volume: 345.375
• Hydrophobic surface: 423.896
• Hydrophilic surface: 199.923

Pharmacophoric Properties

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