MMsINC Database Search


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MMsINC code: MMs03304389

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O(C)c1ccc(cc1)C(C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C15H15NO3/c1-19-13-8-4-11(5-9-13)14(15(17)18)10-2-6-12(16)7-3-10/h2-9,14H,16H2,1H3,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0507 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.08992	SlogP: 1.1592	Reactive groups: 0

Topological Properties
Globularity: 0.154239	Sterimol/B1: 2.57269	Sterimol/B2: 4.12852	Sterimol/B3: 4.446
Sterimol/B4: 7.00664	Sterimol/L: 14.5842

Surface and Volume Properties
Accessible surface: 489.579	Positive charged surface: 293.182	Negative charged surface: 196.397	Volume: 249.5
Hydrophobic surface: 341.958	Hydrophilic surface: 147.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03304388
PUBCHEM-ZINC05550165