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MMsINC code: MMs00355905

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

SMILES:

O=C(N\C(=C\c1ccccc1)\C(=O)NCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H16N2O4/c21-16(22)12-19-18(24)15(11-13-7-3-1-4-8-13)20-17(23)14-9-5-2-6-10-14/h1-11H,12H2,(H,19,24)(H,20,23)(H,21,22)/p-1/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1643 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -4.29914	SlogP: 0.3236	Reactive groups: 0

Topological Properties
Globularity: 0.106665	Sterimol/B1: 2.36158	Sterimol/B2: 3.62009	Sterimol/B3: 4.27478
Sterimol/B4: 7.99078	Sterimol/L: 16.5398

Surface and Volume Properties
Accessible surface: 577.078	Positive charged surface: 305.891	Negative charged surface: 271.187	Volume: 303.5
Hydrophobic surface: 425.192	Hydrophilic surface: 151.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00355904
ASINEX-ZINC04611182