SIAL-ZINC04534070

MMsINC code: MMs03919061

• Type: Neutral
• Formula: C₁₄H₂₅NO₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(C(NC(=O)C)C=O)C(O)C(O)CO
• InChI: InChI=1/C14H25NO11/c1-5(19)15-6(2-16)13(9(21)7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)/t6-,7+,8-,9+,10+,11+,12+,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=148.144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.35 g/mol
• logS: 1.29991
• SlogP: -5.4108
• Reactive groups: 1

Topological Properties

• Globularity: 0.22912
• Sterimol/B1: 3.4783
• Sterimol/B2: 4.42057
• Sterimol/B3: 4.80042
• Sterimol/B4: 8.609
• Sterimol/L: 14.0971

Surface and Volume Properties

• Accessible surface: 591.531
• Positive charged surface: 428.744
• Negative charged surface: 162.787
• Volume: 323.125
• Hydrophobic surface: 256.665
• Hydrophilic surface: 334.866

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0