MMsINC Database Search


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MMsINC code: MMs02791501

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

OCc1cc(ccc1)-c1cc(ccc1)CC(=O)[O-]

InChI:

InChI=1/C15H14O3/c16-10-12-4-2-6-14(8-12)13-5-1-3-11(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)=56.5952 kcal/mol

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

Topological Properties
Globularity: 0.0925112	Sterimol/B1: 2.097	Sterimol/B2: 2.48074	Sterimol/B3: 5.54825
Sterimol/B4: 6.46944	Sterimol/L: 14.9768

Surface and Volume Properties
Accessible surface: 468.777	Positive charged surface: 257.423	Negative charged surface: 206.431	Volume: 239
Hydrophobic surface: 325.152	Hydrophilic surface: 143.625

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:

MMs02791500
PUBCHEM-ZINC01256989