PUBCHEM-ZINC04533997

MMsINC code: MMs03130853

• Type: Neutral
• Formula: C₁₄H₂₅NO₁₁
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC(O)C(O)C(O)C(O)C=O
• InChI: InChI=1/C14H25NO11/c1-5(18)15-9-13(24)12(23)8(3-17)26-14(9)25-4-7(20)11(22)10(21)6(19)2-16/h2,6-14,17,19-24H,3-4H2,1H3,(H,15,18)/t6-,7+,8+,9+,10-,11+,12-,13+,14+/m1/s1

Potential Energy
Epot(MMFF94)=139.684 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: 0.0488742
• Sterimol/B1: 2.02865
• Sterimol/B2: 3.13655
• Sterimol/B3: 3.20579
• Sterimol/B4: 10.8632
• Sterimol/L: 16.7763

Surface and Volume Properties

• Accessible surface: 612.204
• Positive charged surface: 439.542
• Negative charged surface: 172.662
• Volume: 326.25
• Hydrophobic surface: 263.674
• Hydrophilic surface: 348.53

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