MMsINC Database Search


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MMsINC code: MMs01809509

Type: Ionized
Formula: C₁₅H₉N₂O₄-

SMILES:

o1c(ccc1\C=C(\C(=O)N)/C#N)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H10N2O4/c16-8-11(14(17)18)7-12-5-6-13(21-12)9-1-3-10(4-2-9)15(19)20/h1-7H,(H2,17,18)(H,19,20)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3087 kcal/mol

Physical Properties
Molecular Weight: 281.247 g/mol	logS: -4.90638	SlogP: 0.702384	Reactive groups: 1

Topological Properties
Globularity: 1.58046e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.1077	Sterimol/B3: 3.81371
Sterimol/B4: 5.88076	Sterimol/L: 16.1472

Surface and Volume Properties
Accessible surface: 494.827	Positive charged surface: 228.575	Negative charged surface: 266.253	Volume: 255.375
Hydrophobic surface: 248.588	Hydrophilic surface: 246.239

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01809508
IBS-ZINC02228681