IBS-ZINC00488431

MMsINC code: MMs01737447

• Type: Neutral
• Formula: C₁₂H₂₃NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OC(C)(C)C
• InChI: InChI=1/C12H23NO6/c1-6(15)13-8-10(17)9(16)7(5-14)18-11(8)19-12(2,3)4/h7-11,14,16-17H,5H2,1-4H3,(H,13,15)/t7-,8-,9-,10-,11+/m0/s1

Potential Energy
Epot(MMFF94)=90.3103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.317 g/mol
• logS: -0.45933
• SlogP: -1.2548
• Reactive groups: 0

Topological Properties

• Globularity: 0.133007
• Sterimol/B1: 2.60382
• Sterimol/B2: 3.30568
• Sterimol/B3: 3.53649
• Sterimol/B4: 8.06516
• Sterimol/L: 11.912

Surface and Volume Properties

• Accessible surface: 486.623
• Positive charged surface: 354.171
• Negative charged surface: 132.451
• Volume: 260.625
• Hydrophobic surface: 278.991
• Hydrophilic surface: 207.632

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