MMsINC Database Search


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MMsINC code: MMs03376447

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

OCc1cc(ccc1)-c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H14O3/c16-10-12-2-1-3-14(8-12)13-6-4-11(5-7-13)9-15(17)18/h1-8,16H,9-10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1484 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -3.8736	SlogP: 1.40467	Reactive groups: 0

Topological Properties
Globularity: 0.0526062	Sterimol/B1: 2.50109	Sterimol/B2: 3.04964	Sterimol/B3: 3.57578
Sterimol/B4: 6.38328	Sterimol/L: 14.5111

Surface and Volume Properties
Accessible surface: 476.006	Positive charged surface: 257.299	Negative charged surface: 213.219	Volume: 238.375
Hydrophobic surface: 331.827	Hydrophilic surface: 144.179

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

MMs03376446
PUBCHEM-ZINC05763193