ANALYTICONDISCOVERY-ZINC04151710

MMsINC code: MMs00029481

• Type: Neutral
• Formula: C₂₂H₃₆N₂O₉
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)CC(O)(CC1O)C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C22H36N2O9/c1-12(2)17(19(30)33-3)24-20(31)22(32)8-13(18(29)14(25)9-22)23-15(26)10-21(11-16(27)28)6-4-5-7-21/h12-14,17-18,25,29,32H,4-11H2,1-3H3,(H,23,26)(H,24,31)(H,27,28)/t13-,14+,17+,18+,22-/m0/s1

Potential Energy
Epot(MMFF94)=124.357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.535 g/mol
• logS: -2.93965
• SlogP: -0.5431
• Reactive groups: 0

Topological Properties

• Globularity: 0.0453037
• Sterimol/B1: 2.53065
• Sterimol/B2: 2.70505
• Sterimol/B3: 4.86282
• Sterimol/B4: 8.3928
• Sterimol/L: 20.4103

Surface and Volume Properties

• Accessible surface: 746.477
• Positive charged surface: 550.679
• Negative charged surface: 195.797
• Volume: 435.125
• Hydrophobic surface: 457.699
• Hydrophilic surface: 288.778

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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