ANALYTICONDISCOVERY-ZINC04221825

MMsINC code: MMs00030211

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₉
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)C=C(CC1O)C(=O)NC(CCC(O)=O)C(=O)N
• InChI: InChI=1/C21H31N3O9/c22-19(32)12(3-4-16(27)28)24-20(33)11-7-13(18(31)14(25)8-11)23-15(26)9-21(10-17(29)30)5-1-2-6-21/h7,12-14,18,25,31H,1-6,8-10H2,(H2,22,32)(H,23,26)(H,24,33)(H,27,28)(H,29,30)/t12-,13+,14+,18+/m0/s1

Potential Energy
Epot(MMFF94)=81.0545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.491 g/mol
• logS: -2.35515
• SlogP: -1.2168
• Reactive groups: 0

Topological Properties

• Globularity: 0.0558815
• Sterimol/B1: 3.58421
• Sterimol/B2: 4.01498
• Sterimol/B3: 4.96127
• Sterimol/B4: 7.19158
• Sterimol/L: 20.2282

Surface and Volume Properties

• Accessible surface: 749.164
• Positive charged surface: 501.732
• Negative charged surface: 247.432
• Volume: 416.625
• Hydrophobic surface: 330.69
• Hydrophilic surface: 418.474

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0