PUBCHEM-ZINC05583713

MMsINC code: MMs03314144

• Type: Neutral
• Formula: C₂₀H₂₈N₂O₄
• SMILES: OC1CCCCC1NC(=O)c1ccccc1C(=O)NC1CCCCC1O
• InChI: InChI=1/C20H28N2O4/c23-17-11-5-3-9-15(17)21-19(25)13-7-1-2-8-14(13)20(26)22-16-10-4-6-12-18(16)24/h1-2,7-8,15-18,23-24H,3-6,9-12H2,(H,21,25)(H,22,26)/t15-,16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=75.5187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.454 g/mol
• logS: -3.1839
• SlogP: 1.7532
• Reactive groups: 0

Topological Properties

• Globularity: 0.0736181
• Sterimol/B1: 2.43833
• Sterimol/B2: 3.85358
• Sterimol/B3: 4.06605
• Sterimol/B4: 9.40424
• Sterimol/L: 16.0243

Surface and Volume Properties

• Accessible surface: 634.55
• Positive charged surface: 461.088
• Negative charged surface: 173.461
• Volume: 351
• Hydrophobic surface: 508.253
• Hydrophilic surface: 126.297

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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