MMsINC Database Search


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MMsINC code: MMs01876090

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

O(C)c1ccc(cc1)C(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H16O3/c1-19-14-9-7-13(8-10-14)15(11-16(17)18)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,17,18)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3694 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -3.25096	SlogP: 1.9671	Reactive groups: 0

Topological Properties
Globularity: 0.153753	Sterimol/B1: 3.36806	Sterimol/B2: 3.9908	Sterimol/B3: 4.25379
Sterimol/B4: 5.86038	Sterimol/L: 13.3779

Surface and Volume Properties
Accessible surface: 488.348	Positive charged surface: 286.728	Negative charged surface: 201.619	Volume: 255.5
Hydrophobic surface: 395.241	Hydrophilic surface: 93.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01876089
IBS-ZINC04029881