NCID-ZINC04803791

MMsINC code: MMs02408185

• Type: Neutral
• Formula: C₁₄H₁₇NO₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)c2ccccc2C(O)=O)C1O
• InChI: InChI=1/C14H17NO8/c16-5-8-10(17)11(18)9(14(22)23-8)15-12(19)6-3-1-2-4-7(6)13(20)21/h1-4,8-11,14,16-18,22H,5H2,(H,15,19)(H,20,21)/t8-,9-,10+,11+,14-/m0/s1

Potential Energy
Epot(MMFF94)=99.4226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.289 g/mol
• logS: -0.86246
• SlogP: -2.0855
• Reactive groups: 0

Topological Properties

• Globularity: 0.0876099
• Sterimol/B1: 2.53538
• Sterimol/B2: 3.92714
• Sterimol/B3: 4.32196
• Sterimol/B4: 7.27354
• Sterimol/L: 15.8977

Surface and Volume Properties

• Accessible surface: 533.157
• Positive charged surface: 359.685
• Negative charged surface: 173.472
• Volume: 275
• Hydrophobic surface: 252.689
• Hydrophilic surface: 280.468

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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