ASINEX-ZINC04950143

MMsINC code: MMs00411007

• Type: Neutral
• Formula: C₁₈H₂₅NO₇
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1OC)\C=C\C
• InChI: InChI=1/C18H25NO7/c1-4-5-11-6-7-12(13(8-11)24-3)25-18-15(19-10(2)21)17(23)16(22)14(9-20)26-18/h4-8,14-18,20,22-23H,9H2,1-3H3,(H,19,21)/b5-4+/t14-,15+,16+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=131.338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.398 g/mol
• logS: -2.65725
• SlogP: 0.0508
• Reactive groups: 0

Topological Properties

• Globularity: 0.0778983
• Sterimol/B1: 3.71685
• Sterimol/B2: 3.74969
• Sterimol/B3: 4.03236
• Sterimol/B4: 7.93378
• Sterimol/L: 16.3154

Surface and Volume Properties

• Accessible surface: 639.803
• Positive charged surface: 466.052
• Negative charged surface: 173.751
• Volume: 342.5
• Hydrophobic surface: 465.264
• Hydrophilic surface: 174.539

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1