MMsINC Database Search


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MMsINC code: MMs00772460

Type: Ionized
Formula: C₁₉H₁₄NO₅-

SMILES:

O(CC(=O)Nc1ccc(O)cc1C(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H15NO5/c21-14-6-8-17(16(10-14)19(23)24)20-18(22)11-25-15-7-5-12-3-1-2-4-13(12)9-15/h1-10,21H,11H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1062 kcal/mol

Physical Properties
Molecular Weight: 336.323 g/mol	logS: -5.17747	SlogP: 1.9264	Reactive groups: 0

Topological Properties
Globularity: 0.00168671	Sterimol/B1: 2.36943	Sterimol/B2: 2.40386	Sterimol/B3: 4.36229
Sterimol/B4: 4.99468	Sterimol/L: 19.6179

Surface and Volume Properties
Accessible surface: 591.751	Positive charged surface: 292.065	Negative charged surface: 286.69	Volume: 307.125
Hydrophobic surface: 418.651	Hydrophilic surface: 173.1

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00772459
CHEMBRIDGE-ZINC04598696