MMsINC Database Search


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MMsINC code: MMs02342166

Type: Ionized
Formula: C₁₆H₁₅O₄-

SMILES:

Oc1ccc(cc1C(=O)[O-])C(C)(C)c1ccc(O)cc1

InChI:

InChI=1/C16H16O4/c1-16(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(9-11)15(19)20/h3-9,17-18H,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.256 kcal/mol

Physical Properties
Molecular Weight: 271.292 g/mol	logS: -4.03765	SlogP: 1.7872	Reactive groups: 0

Topological Properties
Globularity: 0.200738	Sterimol/B1: 2.27423	Sterimol/B2: 2.77443	Sterimol/B3: 5.19645
Sterimol/B4: 6.14365	Sterimol/L: 14.0352

Surface and Volume Properties
Accessible surface: 475.731	Positive charged surface: 253.452	Negative charged surface: 222.279	Volume: 258.5
Hydrophobic surface: 286.681	Hydrophilic surface: 189.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02342165
NCID-ZINC01716569