CHEMDIV-ZINC03626096

MMsINC code: MMs00911942

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₄
• SMILES: Oc1ccccc1C(=O)NC(C(=O)NCCCOCC)c1ccccc1
• InChI: InChI=1/C20H24N2O4/c1-2-26-14-8-13-21-20(25)18(15-9-4-3-5-10-15)22-19(24)16-11-6-7-12-17(16)23/h3-7,9-12,18,23H,2,8,13-14H2,1H3,(H,21,25)(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=83.2889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.422 g/mol
• logS: -3.78115
• SlogP: 2.5016
• Reactive groups: 0

Topological Properties

• Globularity: 0.0582644
• Sterimol/B1: 3.85353
• Sterimol/B2: 3.91245
• Sterimol/B3: 4.58984
• Sterimol/B4: 7.1681
• Sterimol/L: 20.4861

Surface and Volume Properties

• Accessible surface: 678.151
• Positive charged surface: 447.215
• Negative charged surface: 230.936
• Volume: 353.875
• Hydrophobic surface: 546.186
• Hydrophilic surface: 131.965

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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