CHEMBRIDGE-ZINC02939992

MMsINC code: MMs00742745

• Type: Ionized
• Formula: C₂₀H₁₉NO₆-2
• SMILES: O(CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1ccc(cc1)C(CC)C
• InChI: InChI=1/C20H21NO6/c1-3-12(2)13-4-6-17(7-5-13)27-11-18(22)21-16-9-14(19(23)24)8-15(10-16)20(25)26/h4-10,12H,3,11H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/p-2/t12-/m1/s1

Potential Energy
Epot(MMFF94)=85.2803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.373 g/mol
• logS: -5.91097
• SlogP: 0.9446
• Reactive groups: 0

Topological Properties

• Globularity: 0.0200619
• Sterimol/B1: 2.44504
• Sterimol/B2: 5.03435
• Sterimol/B3: 5.04379
• Sterimol/B4: 5.7974
• Sterimol/L: 20.2722

Surface and Volume Properties

• Accessible surface: 659.725
• Positive charged surface: 346.046
• Negative charged surface: 313.679
• Volume: 344.875
• Hydrophobic surface: 385.653
• Hydrophilic surface: 274.072

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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