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MMsINC code: MMs01894526

Type: Ionized
Formula: C₁₅H₁₁N₂O₅-

SMILES:

O=C\1N(CC=C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H12N2O5/c1-2-7-17-13(19)11(12(18)16-15(17)22)8-9-3-5-10(6-4-9)14(20)21/h2-6,8H,1,7H2,(H,20,21)(H,16,18,22)/p-1/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.20536 kcal/mol

Physical Properties
Molecular Weight: 299.262 g/mol	logS: -3.43119	SlogP: -0.3021	Reactive groups: 0

Topological Properties
Globularity: 0.102687	Sterimol/B1: 2.097	Sterimol/B2: 2.97474	Sterimol/B3: 4.47076
Sterimol/B4: 7.92515	Sterimol/L: 14.5948

Surface and Volume Properties
Accessible surface: 511.695	Positive charged surface: 263.304	Negative charged surface: 248.391	Volume: 264.25
Hydrophobic surface: 238.001	Hydrophilic surface: 273.694

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:

MMs01894525
IBS-ZINC04806988