ASINEX-ZINC04851879

MMsINC code: MMs00382268

• Type: Neutral
• Formula: C₁₈H₂₁NO₆
• SMILES: O1C2C=CC1C(C(O)=O)C2C(=O)NCCc1cc(OC)c(OC)cc1
• InChI: InChI=1/C18H21NO6/c1-23-11-4-3-10(9-14(11)24-2)7-8-19-17(20)15-12-5-6-13(25-12)16(15)18(21)22/h3-6,9,12-13,15-16H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=81.4646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.367 g/mol
• logS: -2.14818
• SlogP: 1.01667
• Reactive groups: 0

Topological Properties

• Globularity: 0.050577
• Sterimol/B1: 2.40744
• Sterimol/B2: 2.52805
• Sterimol/B3: 4.72054
• Sterimol/B4: 7.37196
• Sterimol/L: 17.7653

Surface and Volume Properties

• Accessible surface: 616.172
• Positive charged surface: 441.918
• Negative charged surface: 174.255
• Volume: 321.375
• Hydrophobic surface: 410.848
• Hydrophilic surface: 205.324

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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