MMsINC Database Search


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MMsINC code: MMs00002907

Type: Ionized
Formula: C₁₁H₇O₃-

SMILES:

Oc1c2c(ccc1C(=O)[O-])cccc2

InChI:

InChI=1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0661 kcal/mol

Physical Properties
Molecular Weight: 187.174 g/mol	logS: -3.13066	SlogP: 0.9089	Reactive groups: 0

Topological Properties
Globularity: 1.43889e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09794	Sterimol/B3: 4.18643
Sterimol/B4: 4.23347	Sterimol/L: 11.7694

Surface and Volume Properties
Accessible surface: 353.729	Positive charged surface: 153.362	Negative charged surface: 189.987	Volume: 170.125
Hydrophobic surface: 244.85	Hydrophilic surface: 108.879

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

MMs00002906
ACROSORGANICS-ZINC00037856