MMsINC Database Search


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MMsINC code: MMs02674173

Type: Ionized
Formula: C₁₅H₉O₄-

SMILES:

O1C(c2c(cccc2)C1=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H10O4/c16-14(17)11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15(18)19-13/h1-8,13H,(H,16,17)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0765 kcal/mol

Physical Properties
Molecular Weight: 253.233 g/mol	logS: -3.88676	SlogP: 1.4054	Reactive groups: 0

Topological Properties
Globularity: 0.177067	Sterimol/B1: 2.15921	Sterimol/B2: 2.93942	Sterimol/B3: 4.78066
Sterimol/B4: 5.8155	Sterimol/L: 12.1329

Surface and Volume Properties
Accessible surface: 439.047	Positive charged surface: 198.069	Negative charged surface: 240.978	Volume: 228.875
Hydrophobic surface: 304.188	Hydrophilic surface: 134.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02674172
PUBCHEM-ZINC00397538