MMsINC Database Search


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MMsINC code: MMs00291603

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)[O-]

InChI:

InChI=1/C16H13NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-10,18H,(H,17,19)(H,20,21)/p-1/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8205 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -3.76462	SlogP: 0.913	Reactive groups: 0

Topological Properties
Globularity: 0.124534	Sterimol/B1: 2.88694	Sterimol/B2: 3.25422	Sterimol/B3: 3.99381
Sterimol/B4: 8.26113	Sterimol/L: 12.8659

Surface and Volume Properties
Accessible surface: 522.052	Positive charged surface: 252.951	Negative charged surface: 269.101	Volume: 260.625
Hydrophobic surface: 360.328	Hydrophilic surface: 161.724

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:

MMs00291602
ASINEX-ZINC03881560