IBS-ZINC02155107

MMsINC code: MMs01796625

• Type: Neutral
• Formula: C₂₂H₃₂N₂O₄
• SMILES: O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)CC(=O)NCCCC
• InChI: InChI=1/C22H32N2O4/c1-2-3-11-23-20(25)14-24-12-10-22(26)9-5-4-6-17(22)21(24)16-7-8-18-19(13-16)28-15-27-18/h7-8,13,17,21,26H,2-6,9-12,14-15H2,1H3,(H,23,25)/t17-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=102.367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.508 g/mol
• logS: -3.92197
• SlogP: 3.0952
• Reactive groups: 0

Topological Properties

• Globularity: 0.0754053
• Sterimol/B1: 3.25298
• Sterimol/B2: 4.6521
• Sterimol/B3: 5.55441
• Sterimol/B4: 8.09019
• Sterimol/L: 17.4099

Surface and Volume Properties

• Accessible surface: 654.959
• Positive charged surface: 503.552
• Negative charged surface: 151.407
• Volume: 383
• Hydrophobic surface: 503.142
• Hydrophilic surface: 151.817

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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