MMsINC Database Search


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MMsINC code: MMs00503205

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

Oc1ccc(cc1\C=N\c1cc(ccc1O)CC)C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c1-2-10-3-5-15(19)13(7-10)17-9-12-8-11(16(20)21)4-6-14(12)18/h3-9,18-19H,2H2,1H3,(H,20,21)/p-1/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0523 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.80471	SlogP: 1.77427	Reactive groups: 0

Topological Properties
Globularity: 0.0633018	Sterimol/B1: 2.46921	Sterimol/B2: 3.36501	Sterimol/B3: 3.40049
Sterimol/B4: 7.14018	Sterimol/L: 15.0899

Surface and Volume Properties
Accessible surface: 520.075	Positive charged surface: 282.1	Negative charged surface: 237.974	Volume: 266.625
Hydrophobic surface: 332.281	Hydrophilic surface: 187.794

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:

MMs00503204
CHEMBLOCK-ZINC00226482