MMsINC Database Search


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MMsINC code: MMs01850202

Type: Ionized
Formula: C₁₄H₁₄NO₃-

SMILES:

O=C/1CCCC\C\1=C/Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H15NO3/c16-13-8-4-1-5-10(13)9-15-12-7-3-2-6-11(12)14(17)18/h2-3,6-7,9,15H,1,4-5,8H2,(H,17,18)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.505 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -2.65437	SlogP: 1.489	Reactive groups: 1

Topological Properties
Globularity: 0.0257375	Sterimol/B1: 2.80559	Sterimol/B2: 3.12566	Sterimol/B3: 3.64817
Sterimol/B4: 5.7408	Sterimol/L: 14.3154

Surface and Volume Properties
Accessible surface: 459.637	Positive charged surface: 257.042	Negative charged surface: 202.595	Volume: 234.5
Hydrophobic surface: 343.061	Hydrophilic surface: 116.576

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:

MMs01850200
IBS-ZINC02395731