MMsINC Database Search


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MMsINC code: MMs02444838

Type: Ionized
Formula: C₁₄H₇O₅-

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)C(=O)[O-]

InChI:

InChI=1/C14H8O5/c15-7-1-3-9-11(5-7)19-12-6-8(16)2-4-10(12)13(9)14(17)18/h1-6,15H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5727 kcal/mol

Physical Properties
Molecular Weight: 255.205 g/mol	logS: -3.85459	SlogP: 0.3109	Reactive groups: 1

Topological Properties
Globularity: 0.0109782	Sterimol/B1: 2.90647	Sterimol/B2: 2.92636	Sterimol/B3: 4.46924
Sterimol/B4: 4.98223	Sterimol/L: 13.1949

Surface and Volume Properties
Accessible surface: 423.446	Positive charged surface: 182.829	Negative charged surface: 235.233	Volume: 217.125
Hydrophobic surface: 247.996	Hydrophilic surface: 175.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02444837
NCID-ZINC05159057