MMsINC Database Search


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MMsINC code: MMs03537857

Type: Ionized
Formula: C₁₁H₇O₄-

SMILES:

Oc1c2c(cc(O)cc2)ccc1C(=O)[O-]

InChI:

InChI=1/C11H8O4/c12-7-2-4-8-6(5-7)1-3-9(10(8)13)11(14)15/h1-5,12-13H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1217 kcal/mol

Physical Properties
Molecular Weight: 203.173 g/mol	logS: -2.76871	SlogP: 0.6145	Reactive groups: 0

Topological Properties
Globularity: 1.75728e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09782	Sterimol/B3: 2.51557
Sterimol/B4: 5.96937	Sterimol/L: 12.3016

Surface and Volume Properties
Accessible surface: 358.427	Positive charged surface: 162.549	Negative charged surface: 185.339	Volume: 175.875
Hydrophobic surface: 201.919	Hydrophilic surface: 156.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03537856
PUBCHEM-ZINC06091797