MMsINC Database Search


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MMsINC code: MMs02289339

Type: Ionized
Formula: C₁₆H₁₃O₅-

SMILES:

O1c2cc(ccc2OC1)C(O)C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H14O5/c17-15(11-6-7-12-13(8-11)21-9-20-12)14(16(18)19)10-4-2-1-3-5-10/h1-8,14-15,17H,9H2,(H,18,19)/p-1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6471 kcal/mol

Physical Properties
Molecular Weight: 285.275 g/mol	logS: -3.07122	SlogP: 1.0779	Reactive groups: 0

Topological Properties
Globularity: 0.0711763	Sterimol/B1: 2.85793	Sterimol/B2: 3.15597	Sterimol/B3: 4.75408
Sterimol/B4: 5.63308	Sterimol/L: 15.0369

Surface and Volume Properties
Accessible surface: 489.02	Positive charged surface: 262.323	Negative charged surface: 226.697	Volume: 258.25
Hydrophobic surface: 347.642	Hydrophilic surface: 141.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02289338
NCID-ZINC01649310