MMsINC Database Search


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MMsINC code: MMs00844462

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C15H13NO3/c1-10-6-8-11(9-7-10)14(17)16-13-5-3-2-4-12(13)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7201 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -4.05864	SlogP: 1.61082	Reactive groups: 0

Topological Properties
Globularity: 0.0154536	Sterimol/B1: 2.46113	Sterimol/B2: 2.70651	Sterimol/B3: 4.57109
Sterimol/B4: 4.65798	Sterimol/L: 15.4397

Surface and Volume Properties
Accessible surface: 470.607	Positive charged surface: 243.346	Negative charged surface: 227.261	Volume: 240.75
Hydrophobic surface: 363.043	Hydrophilic surface: 107.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00844461
CHEMDIV-ZINC00225753