PUBCHEM-ZINC04117651

MMsINC code: MMs03092771

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)C(C)C
• InChI: InChI=1/C16H22N2O4/c1-10(2)14(16(21)22)18-15(20)13(17-11(3)19)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=85.5873 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.362 g/mol
• logS: -2.499
• SlogP: 0.95917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818466
• Sterimol/B1: 2.39244
• Sterimol/B2: 3.28296
• Sterimol/B3: 5.23574
• Sterimol/B4: 7.7239
• Sterimol/L: 15.0812

Surface and Volume Properties

• Accessible surface: 554.461
• Positive charged surface: 343.312
• Negative charged surface: 211.149
• Volume: 300.125
• Hydrophobic surface: 378.213
• Hydrophilic surface: 176.248

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