PUBCHEM-ZINC04534028

MMsINC code: MMs03130875

• Type: Neutral
• Formula: C₁₄H₂₅NO₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(NC(=O)C)C=O
• InChI: InChI=1/C14H25NO11/c1-5(18)15-6(2-16)9(20)10(21)7(19)4-25-14-13(24)12(23)11(22)8(3-17)26-14/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)=140.314 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: 0.0591215
• Sterimol/B1: 2.82036
• Sterimol/B2: 3.11905
• Sterimol/B3: 3.89039
• Sterimol/B4: 6.95439
• Sterimol/L: 16.4592

Surface and Volume Properties

• Accessible surface: 628.155
• Positive charged surface: 454.592
• Negative charged surface: 173.563
• Volume: 327.5
• Hydrophobic surface: 279.383
• Hydrophilic surface: 348.772

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