PUBCHEM-ZINC06761400

MMsINC code: MMs03854727

• Type: Neutral
• Formula: C₁₁H₂₁NO₉
• SMILES: OC(C(NC(=O)C)C(O)CC(O)C(O)=O)C(O)C(O)CO
• InChI: InChI=1/C11H21NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-10,13,15-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,6+,7-,8-,9-,10+/m1/s1

Potential Energy
Epot(MMFF94)=91.308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.287 g/mol
• logS: 1.24716
• SlogP: -4.2374
• Reactive groups: 0

Topological Properties

• Globularity: 0.0911434
• Sterimol/B1: 2.1794
• Sterimol/B2: 3.44301
• Sterimol/B3: 3.57591
• Sterimol/B4: 7.71708
• Sterimol/L: 15.8508

Surface and Volume Properties

• Accessible surface: 522.545
• Positive charged surface: 340.654
• Negative charged surface: 181.891
• Volume: 265.125
• Hydrophobic surface: 187.615
• Hydrophilic surface: 334.93

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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