MMsINC Database Search


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MMsINC code: MMs02219026

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

OC(C(C(=O)[O-])c1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-16(19,13-10-6-3-7-11-13)14(15(17)18)12-8-4-2-5-9-12/h2-11,14,19H,1H3,(H,17,18)/p-1/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6148 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -3.44333	SlogP: 1.7393	Reactive groups: 0

Topological Properties
Globularity: 0.376041	Sterimol/B1: 2.69977	Sterimol/B2: 3.56136	Sterimol/B3: 4.03409
Sterimol/B4: 7.46195	Sterimol/L: 10.3135

Surface and Volume Properties
Accessible surface: 461.412	Positive charged surface: 249.208	Negative charged surface: 212.204	Volume: 254.75
Hydrophobic surface: 362.328	Hydrophilic surface: 99.084

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

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:

MMs02219025
NCID-ZINC01555271