MMsINC Database Search


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MMsINC code: MMs03547525

Type: Ionized
Formula: C₁₅H₉O₃-

SMILES:

Oc1ccc2c(ccc3c2cccc3)c1C(=O)[O-]

InChI:

InChI=1/C15H10O3/c16-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)15(17)18/h1-8,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5955 kcal/mol

Physical Properties
Molecular Weight: 237.234 g/mol	logS: -5.00854	SlogP: 2.0621	Reactive groups: 0

Topological Properties
Globularity: 1.09193e-08	Sterimol/B1: 2.0971	Sterimol/B2: 2.09797	Sterimol/B3: 4.4121
Sterimol/B4: 4.67787	Sterimol/L: 13.1938

Surface and Volume Properties
Accessible surface: 410.493	Positive charged surface: 176.649	Negative charged surface: 211.897	Volume: 219.25
Hydrophobic surface: 304.891	Hydrophilic surface: 105.602

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:

MMs03547524
PUBCHEM-ZINC06118515