MMsINC Database Search


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MMsINC code: MMs02546521

Type: Ionized
Formula: C₁₅H₁₃O₄-

SMILES:

O(C)c1cc(ccc1OC)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H14O4/c1-18-13-8-7-12(9-14(13)19-2)10-3-5-11(6-4-10)15(16)17/h3-9H,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5189 kcal/mol

Physical Properties
Molecular Weight: 257.265 g/mol	logS: -4.14187	SlogP: 1.7343	Reactive groups: 0

Topological Properties
Globularity: 0.0479716	Sterimol/B1: 2.48453	Sterimol/B2: 2.839	Sterimol/B3: 3.17568
Sterimol/B4: 6.96334	Sterimol/L: 15.7072

Surface and Volume Properties
Accessible surface: 493.059	Positive charged surface: 309.84	Negative charged surface: 178.925	Volume: 250.25
Hydrophobic surface: 388.955	Hydrophilic surface: 104.104

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02546520
OAKWOOD-ZINC02574078