MMsINC Database Search


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MMsINC code: MMs00024323

Type: Ionized
Formula: C₁₅H₁₁O₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9378 kcal/mol

Physical Properties
Molecular Weight: 239.25 g/mol	logS: -4.16146	SlogP: 1.58952	Reactive groups: 0

Topological Properties
Globularity: 0.121993	Sterimol/B1: 2.65791	Sterimol/B2: 3.56508	Sterimol/B3: 5.01195
Sterimol/B4: 5.08448	Sterimol/L: 13.4386

Surface and Volume Properties
Accessible surface: 447.839	Positive charged surface: 217.815	Negative charged surface: 230.024	Volume: 230.375
Hydrophobic surface: 349.854	Hydrophilic surface: 97.985

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00024322
ALFAAESAR-ZINC03847474