SIAL-ZINC04557032

MMsINC code: MMs03922880

• Type: Neutral
• Formula: C₁₁H₂₂N₂O₈
• SMILES: OC(C(O)C(O)CO)C(O)CNC(CCC(=O)N)C(O)=O
• InChI: InChI=1/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6+,7-,9+,10-/m1/s1

Potential Energy
Epot(MMFF94)=95.7585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.303 g/mol
• logS: 1.29713
• SlogP: -4.2694
• Reactive groups: 0

Topological Properties

• Globularity: 0.0329378
• Sterimol/B1: 2.66102
• Sterimol/B2: 3.14207
• Sterimol/B3: 5.16443
• Sterimol/B4: 5.38694
• Sterimol/L: 16.8487

Surface and Volume Properties

• Accessible surface: 545.277
• Positive charged surface: 383.294
• Negative charged surface: 161.983
• Volume: 270.375
• Hydrophobic surface: 167.327
• Hydrophilic surface: 377.95

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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