NCID-ZINC01645053

MMsINC code: MMs02286041

• Type: Neutral
• Formula: C₂₀H₁₉NO₆
• SMILES: O1c2cc(ccc2OC1)C(N1C(CCC1=O)C(O)=O)c1ccc(OC)cc1
• InChI: InChI=1/C20H19NO6/c1-25-14-5-2-12(3-6-14)19(21-15(20(23)24)7-9-18(21)22)13-4-8-16-17(10-13)27-11-26-16/h2-6,8,10,15,19H,7,9,11H2,1H3,(H,23,24)/t15-,19+/m1/s1

Potential Energy
Epot(MMFF94)=105.637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.373 g/mol
• logS: -3.42677
• SlogP: 2.6844
• Reactive groups: 0

Topological Properties

• Globularity: 0.188535
• Sterimol/B1: 2.17319
• Sterimol/B2: 3.08252
• Sterimol/B3: 5.4692
• Sterimol/B4: 9.5576
• Sterimol/L: 14.5383

Surface and Volume Properties

• Accessible surface: 580.367
• Positive charged surface: 390.642
• Negative charged surface: 189.725
• Volume: 331.5
• Hydrophobic surface: 414.306
• Hydrophilic surface: 166.061

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