MMsINC Database Search


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MMsINC code: MMs02315184

Type: Ionized
Formula: C₁₅H₁₁O₄-

SMILES:

O(C(=O)C)c1c(cccc1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C15H12O4/c1-10(16)19-14-12(11-6-3-2-4-7-11)8-5-9-13(14)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)=61.8359 kcal/mol

Physical Properties
Molecular Weight: 255.249 g/mol	logS: -4.39463	SlogP: 1.6424	Reactive groups: 0

Topological Properties
Globularity: 0.152481	Sterimol/B1: 2.09671	Sterimol/B2: 3.24974	Sterimol/B3: 4.14567
Sterimol/B4: 8.54693	Sterimol/L: 13.1593

Surface and Volume Properties
Accessible surface: 454.61	Positive charged surface: 231.7	Negative charged surface: 221.686	Volume: 239.875
Hydrophobic surface: 351.684	Hydrophilic surface: 102.926

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:

MMs02315183
NCID-ZINC01681216