PUBCHEM-ZINC05112925

MMsINC code: MMs03201349

• Type: Neutral
• Formula: C₁₁H₂₁NO₉
• SMILES: OC(C(O)C(O)CO)C(O)CNC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C11H21NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5-7,9-10,12-15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5-,6+,7+,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=79.4808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.287 g/mol
• logS: 1.57985
• SlogP: -3.6701
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478934
• Sterimol/B1: 3.2583
• Sterimol/B2: 3.68155
• Sterimol/B3: 5.14786
• Sterimol/B4: 5.23955
• Sterimol/L: 16.9396

Surface and Volume Properties

• Accessible surface: 542.749
• Positive charged surface: 366.413
• Negative charged surface: 176.335
• Volume: 266
• Hydrophobic surface: 160.981
• Hydrophilic surface: 381.768

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• 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