IBS-ZINC00525502

MMsINC code: MMs01746243

• Type: Neutral
• Formula: C₁₃H₂₅NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCCC(C)C
• InChI: InChI=1/C13H25NO6/c1-7(2)4-5-19-13-10(14-8(3)16)12(18)11(17)9(6-15)20-13/h7,9-13,15,17-18H,4-6H2,1-3H3,(H,14,16)/t9-,10-,11-,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=72.1405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.344 g/mol
• logS: -1.03712
• SlogP: -1.0072
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818387
• Sterimol/B1: 2.03333
• Sterimol/B2: 4.79415
• Sterimol/B3: 5.35937
• Sterimol/B4: 7.53113
• Sterimol/L: 14.1758

Surface and Volume Properties

• Accessible surface: 555.333
• Positive charged surface: 406.756
• Negative charged surface: 148.577
• Volume: 280.625
• Hydrophobic surface: 338.019
• Hydrophilic surface: 217.314

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1