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MMsINC code: MMs00839736

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

O1c2cc(ccc2OC1)C(Cc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C17H16O4/c18-17(19)10-14(8-12-4-2-1-3-5-12)13-6-7-15-16(9-13)21-11-20-15/h1-7,9,14H,8,10-11H2,(H,18,19)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.635 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -3.5306	SlogP: 1.88157	Reactive groups: 0

Topological Properties
Globularity: 0.118801	Sterimol/B1: 3.37572	Sterimol/B2: 3.53536	Sterimol/B3: 4.96115
Sterimol/B4: 5.70694	Sterimol/L: 15.5138

Surface and Volume Properties
Accessible surface: 516.815	Positive charged surface: 292.444	Negative charged surface: 224.371	Volume: 271.625
Hydrophobic surface: 378.507	Hydrophilic surface: 138.308

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00839735
CHEMDIV-ZINC00206556