PUBCHEM-ZINC05727200

MMsINC code: MMs03360874

• Type: Neutral
• Formula: C₁₂H₂₃NO₈
• SMILES: OC(C(O)C(O)CO)C(O)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C12H23NO8/c1-5(2)3-6(12(20)21)13-11(19)10(18)9(17)8(16)7(15)4-14/h5-10,14-18H,3-4H2,1-2H3,(H,13,19)(H,20,21)/t6-,7-,8-,9-,10+/m1/s1

Potential Energy
Epot(MMFF94)=96.0349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.315 g/mol
• logS: -0.30567
• SlogP: -2.9622
• Reactive groups: 0

Topological Properties

• Globularity: 0.107874
• Sterimol/B1: 1.98825
• Sterimol/B2: 3.54107
• Sterimol/B3: 4.97559
• Sterimol/B4: 6.38898
• Sterimol/L: 14.7403

Surface and Volume Properties

• Accessible surface: 539.016
• Positive charged surface: 358.879
• Negative charged surface: 180.137
• Volume: 277.75
• Hydrophobic surface: 202.319
• Hydrophilic surface: 336.697

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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