MMsINC Database Search


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MMsINC code: MMs02634906

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O(CC)c1ccccc1Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H15NO3/c1-2-19-14-10-6-5-9-13(14)16-12-8-4-3-7-11(12)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8767 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.61264	SlogP: 2.1924	Reactive groups: 0

Topological Properties
Globularity: 0.107011	Sterimol/B1: 2.09101	Sterimol/B2: 3.70282	Sterimol/B3: 3.96038
Sterimol/B4: 8.04496	Sterimol/L: 13.4921

Surface and Volume Properties
Accessible surface: 493.372	Positive charged surface: 277.963	Negative charged surface: 215.409	Volume: 250.25
Hydrophobic surface: 392.27	Hydrophilic surface: 101.102

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:

MMs02634905
PUBCHEM-ZINC00134634