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MMsINC code: MMs01709165

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O(CC)c1cc(ccc1OC)\C=C(\C(=O)Nc1ccccc1C(=O)[O-])/C#N

InChI:

InChI=1/C20H18N2O5/c1-3-27-18-11-13(8-9-17(18)26-2)10-14(12-21)19(23)22-16-7-5-4-6-15(16)20(24)25/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3932 kcal/mol

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -4.90547	SlogP: 2.00308	Reactive groups: 0

Topological Properties
Globularity: 0.0167907	Sterimol/B1: 2.56809	Sterimol/B2: 3.12664	Sterimol/B3: 3.80204
Sterimol/B4: 8.0674	Sterimol/L: 18.3069

Surface and Volume Properties
Accessible surface: 651.09	Positive charged surface: 387.3	Negative charged surface: 263.79	Volume: 343.375
Hydrophobic surface: 455.787	Hydrophilic surface: 195.303

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01709164
ENAMINE-ZINC06880968