MMsINC Database Search


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MMsINC code: MMs00044553

Type: Neutral
Formula: C₁₁H₈O₃

SMILES:

o1c(ccc1C(O)=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7019 kcal/mol

Physical Properties
Molecular Weight: 188.182 g/mol	logS: -3.50103	SlogP: 2.6448	Reactive groups: 0

Topological Properties
Globularity: 2.46808e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10007	Sterimol/B3: 3.53955
Sterimol/B4: 4.57059	Sterimol/L: 12.9428

Surface and Volume Properties
Accessible surface: 384.704	Positive charged surface: 198.247	Negative charged surface: 186.457	Volume: 177.75
Hydrophobic surface: 277.442	Hydrophilic surface: 107.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00044554
APOLLO-ZINC00156741