PUBCHEM-ZINC03870420

MMsINC code: MMs03079583

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=85.9689 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: 0.360551
• Sterimol/B1: 2.29696
• Sterimol/B2: 6.0491
• Sterimol/B3: 6.6737
• Sterimol/B4: 8.32413
• Sterimol/L: 12.6259

Surface and Volume Properties

• Accessible surface: 635.083
• Positive charged surface: 432.061
• Negative charged surface: 203.022
• Volume: 346.625
• Hydrophobic surface: 428.22
• Hydrophilic surface: 206.863

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