MMsINC Database Search


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MMsINC code: MMs02284137

Type: Ionized
Formula: C₁₅H₁₁O₅-

SMILES:

Oc1ccc(cc1C(=O)[O-])\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C15H12O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h1-8,16-18H,(H,19,20)/p-1/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7211 kcal/mol

Physical Properties
Molecular Weight: 271.248 g/mol	logS: -3.40306	SlogP: 1.3373	Reactive groups: 0

Topological Properties
Globularity: 0.00474013	Sterimol/B1: 2.25308	Sterimol/B2: 2.53996	Sterimol/B3: 2.84854
Sterimol/B4: 6.12371	Sterimol/L: 16.0213

Surface and Volume Properties
Accessible surface: 484.499	Positive charged surface: 242.814	Negative charged surface: 241.685	Volume: 242.75
Hydrophobic surface: 281.013	Hydrophilic surface: 203.486

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02284136
NCID-ZINC01642261