MMsINC Database Search


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MMsINC code: MMs02330155

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

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

InChI:

InChI=1/C17H16O4/c1-12(18)21-15-9-7-13(8-10-15)11-16(17(19)20)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,19,20)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7162 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -3.73365	SlogP: 1.68807	Reactive groups: 0

Topological Properties
Globularity: 0.0967751	Sterimol/B1: 3.45685	Sterimol/B2: 3.56191	Sterimol/B3: 4.43404
Sterimol/B4: 5.40958	Sterimol/L: 14.453

Surface and Volume Properties
Accessible surface: 517.876	Positive charged surface: 276.917	Negative charged surface: 240.959	Volume: 274.25
Hydrophobic surface: 392.639	Hydrophilic surface: 125.237

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:

MMs02330154
NCID-ZINC01700401