MMsINC Database Search


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MMsINC code: MMs00489897

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

O=C(\C=C(\O)/Nc1cc(ccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H13NO4/c18-14(11-5-2-1-3-6-11)10-15(19)17-13-8-4-7-12(9-13)16(20)21/h1-10,17,19H,(H,20,21)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5259 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -3.7463	SlogP: 1.7443	Reactive groups: 1

Topological Properties
Globularity: 0.0224678	Sterimol/B1: 2.3082	Sterimol/B2: 3.62178	Sterimol/B3: 4.31843
Sterimol/B4: 4.66092	Sterimol/L: 17.0749

Surface and Volume Properties
Accessible surface: 520.807	Positive charged surface: 248.262	Negative charged surface: 272.545	Volume: 262.375
Hydrophobic surface: 361.675	Hydrophilic surface: 159.132

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00489890
CHEMBLOCK-ZINC00052706