MMsINC Database Search


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MMsINC code: MMs02626421

Type: Ionized
Formula: C₁₅H₁₁O₅-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1cccc(O)c1C=O

InChI:

InChI=1/C15H12O5/c16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19/h1-8,17H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1253 kcal/mol

Physical Properties
Molecular Weight: 271.248 g/mol	logS: -3.07717	SlogP: 1.4136	Reactive groups: 1

Topological Properties
Globularity: 0.0720218	Sterimol/B1: 2.44957	Sterimol/B2: 3.63985	Sterimol/B3: 3.64644
Sterimol/B4: 6.54065	Sterimol/L: 15.3762

Surface and Volume Properties
Accessible surface: 489.51	Positive charged surface: 253.569	Negative charged surface: 235.941	Volume: 243.625
Hydrophobic surface: 303.516	Hydrophilic surface: 185.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02626420
PUBCHEM-ZINC00010202