MMsINC Database Search


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MMsINC code: MMs00125104

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O1CCCC1C(=O)Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C13H15NO4/c1-8-4-5-9(13(16)17)7-10(8)14-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0208 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.67231	SlogP: 0.47602	Reactive groups: 0

Topological Properties
Globularity: 0.0518104	Sterimol/B1: 2.19621	Sterimol/B2: 3.0498	Sterimol/B3: 3.3007
Sterimol/B4: 8.23102	Sterimol/L: 13.7111

Surface and Volume Properties
Accessible surface: 461.877	Positive charged surface: 268.4	Negative charged surface: 193.477	Volume: 233.875
Hydrophobic surface: 325.108	Hydrophilic surface: 136.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00125103
ASINEX-ZINC00367883