MMsINC Database Search


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MMsINC code: MMs02288424

Type: Ionized
Formula: C₁₁H₇O₄-

SMILES:

Oc1c(c2c(cc1O)cccc2)C(=O)[O-]

InChI:

InChI=1/C11H8O4/c12-8-5-6-3-1-2-4-7(6)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)=18.8326 kcal/mol

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

Topological Properties
Globularity: 2.34059e-08	Sterimol/B1: 2.09731	Sterimol/B2: 2.0976	Sterimol/B3: 4.0381
Sterimol/B4: 5.47218	Sterimol/L: 10.7122

Surface and Volume Properties
Accessible surface: 357.572	Positive charged surface: 159.189	Negative charged surface: 188.002	Volume: 175.375
Hydrophobic surface: 213.431	Hydrophilic surface: 144.141

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:

MMs02288423
NCID-ZINC01648150