MMsINC Database Search


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MMsINC code: MMs03230889

Type: Ionized
Formula: C₁₅H₁₁O₃-

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)[O-])\c1ccccc1

InChI:

InChI=1/C15H12O3/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-10,16H,(H,17,18)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1028 kcal/mol

Physical Properties
Molecular Weight: 239.25 g/mol	logS: -3.53609	SlogP: 1.6827	Reactive groups: 0

Topological Properties
Globularity: 0.188045	Sterimol/B1: 2.49478	Sterimol/B2: 3.37669	Sterimol/B3: 3.78323
Sterimol/B4: 7.98828	Sterimol/L: 11.5221

Surface and Volume Properties
Accessible surface: 448.908	Positive charged surface: 236.824	Negative charged surface: 212.084	Volume: 232.75
Hydrophobic surface: 317.67	Hydrophilic surface: 131.238

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:

MMs03230888
PUBCHEM-ZINC05278305