NCID-ZINC05157260

MMsINC code: MMs02444569

• Type: Ionized
• Formula: C₁₄H₂₅NO₈
• SMILES: OC1C([O-])C([NH2+]C2C=C(CO)C(O)C(O)C2O)CC(CO)C1O
• InChI: InChI=1/C14H24NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-20,22-23H,2-4H2/q-1/p+1/t6-,7+,8+,9-,10-,11+,12+,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=20.0869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.353 g/mol
• logS: 1.12452
• SlogP: -5.1649
• Reactive groups: 0

Topological Properties

• Globularity: 0.142638
• Sterimol/B1: 2.25781
• Sterimol/B2: 4.95584
• Sterimol/B3: 5.12875
• Sterimol/B4: 5.33404
• Sterimol/L: 13.1969

Surface and Volume Properties

• Accessible surface: 514.55
• Positive charged surface: 367.143
• Negative charged surface: 147.407
• Volume: 291.875
• Hydrophobic surface: 240.029
• Hydrophilic surface: 274.521

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0