MMsINC Database Search


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MMsINC code: MMs00395954

Type: Ionized
Formula: C₁₅H₁₂NO₅-

SMILES:

o1cccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)[O-]

InChI:

InChI=1/C15H13NO5/c1-20-11-6-4-10(5-7-11)9-12(15(18)19)16-14(17)13-3-2-8-21-13/h2-9H,1H3,(H,16,17)(H,18,19)/p-1/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5963 kcal/mol

Physical Properties
Molecular Weight: 286.263 g/mol	logS: -3.92852	SlogP: 0.809	Reactive groups: 0

Topological Properties
Globularity: 0.0726336	Sterimol/B1: 2.81058	Sterimol/B2: 3.9199	Sterimol/B3: 4.16513
Sterimol/B4: 7.18508	Sterimol/L: 14.4121

Surface and Volume Properties
Accessible surface: 524.058	Positive charged surface: 278.914	Negative charged surface: 245.144	Volume: 263.375
Hydrophobic surface: 394.846	Hydrophilic surface: 129.212

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:

MMs00395953
ASINEX-ZINC04891527