MMsINC Database Search


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MMsINC code: MMs00706662

Type: Ionized
Formula: C₁₈H₁₃N₂O₄-

SMILES:

O(CC(=O)[O-])c1ccc(cc1)\C=C(/C(=O)Nc1ccccc1)\C#N

InChI:

InChI=1/C18H14N2O4/c19-11-14(18(23)20-15-4-2-1-3-5-15)10-13-6-8-16(9-7-13)24-12-17(21)22/h1-10H,12H2,(H,20,23)(H,21,22)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8905 kcal/mol

Physical Properties
Molecular Weight: 321.312 g/mol	logS: -4.55432	SlogP: 1.36098	Reactive groups: 0

Topological Properties
Globularity: 0.0241237	Sterimol/B1: 3.00769	Sterimol/B2: 3.56886	Sterimol/B3: 3.58822
Sterimol/B4: 4.24644	Sterimol/L: 20.3058

Surface and Volume Properties
Accessible surface: 586.826	Positive charged surface: 290.089	Negative charged surface: 296.736	Volume: 302.875
Hydrophobic surface: 384.282	Hydrophilic surface: 202.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00706661
CHEMBRIDGE-ZINC02302933