MMsINC Database Search


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MMsINC code: MMs01838068

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O=C/1CCC\C\1=C\Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H13NO3/c15-12-3-1-2-10(12)8-14-11-6-4-9(5-7-11)13(16)17/h4-8,14H,1-3H2,(H,16,17)/p-1/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0986 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -2.13915	SlogP: 1.0989	Reactive groups: 1

Topological Properties
Globularity: 0.0146554	Sterimol/B1: 2.69064	Sterimol/B2: 2.75663	Sterimol/B3: 2.96493
Sterimol/B4: 4.86917	Sterimol/L: 15.3218

Surface and Volume Properties
Accessible surface: 450.379	Positive charged surface: 237.273	Negative charged surface: 213.107	Volume: 218.375
Hydrophobic surface: 317.371	Hydrophilic surface: 133.008

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:

MMs01838066
IBS-ZINC02343536