ASINEX-ZINC00237309

MMsINC code: MMs00096128

• Type: Tautomer
• Formula: C₁₈H₁₉NO₆
• SMILES: O1CCCC1CN1C(\C(=C(\O)/C)\C(=O)C1=O)c1cc2OCOc2cc1
• InChI: InChI=1/C18H19NO6/c1-10(20)15-16(11-4-5-13-14(7-11)25-9-24-13)19(18(22)17(15)21)8-12-3-2-6-23-12/h4-5,7,12,16,20H,2-3,6,8-9H2,1H3/b15-10+/t12-,16+/m1/s1

Potential Energy
Epot(MMFF94)=115.397 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.351 g/mol
• logS: -2.75218
• SlogP: 1.9742
• Reactive groups: 1

Topological Properties

• Globularity: 0.160753
• Sterimol/B1: 2.87211
• Sterimol/B2: 2.98887
• Sterimol/B3: 4.47612
• Sterimol/B4: 9.91644
• Sterimol/L: 13.1376

Surface and Volume Properties

• Accessible surface: 539.651
• Positive charged surface: 359.013
• Negative charged surface: 180.638
• Volume: 307
• Hydrophobic surface: 384.705
• Hydrophilic surface: 154.946

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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