ANALYTICONDISCOVERY-ZINC04236540

MMsINC code: MMs00032423

• Type: Neutral
• Formula: C₂₂H₃₈N₂O₅
• SMILES: O(C(=O)NCC)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2)C1(CO)C)C
• InChI: InChI=1/C22H38N2O5/c1-4-23-20(28)29-18-9-10-21(2)15(13-19(27)24-11-5-6-12-24)16(26)7-8-17(21)22(18,3)14-25/h15-18,25-26H,4-14H2,1-3H3,(H,23,28)/t15-,16-,17-,18-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=162.648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.555 g/mol
• logS: -2.39001
• SlogP: 2.2994
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775126
• Sterimol/B1: 3.80307
• Sterimol/B2: 4.19342
• Sterimol/B3: 4.55893
• Sterimol/B4: 5.30496
• Sterimol/L: 20.7697

Surface and Volume Properties

• Accessible surface: 674.965
• Positive charged surface: 530.684
• Negative charged surface: 144.281
• Volume: 403
• Hydrophobic surface: 479.994
• Hydrophilic surface: 194.971

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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