MMsINC Database Search


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MMsINC code: MMs00044554

Type: Ionized
Formula: C₁₁H₇O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3363 kcal/mol

Physical Properties
Molecular Weight: 187.174 g/mol	logS: -3.76148	SlogP: 1.3101	Reactive groups: 0

Topological Properties
Globularity: 2.2586e-08	Sterimol/B1: 2.09746	Sterimol/B2: 2.09751	Sterimol/B3: 3.81688
Sterimol/B4: 4.4181	Sterimol/L: 12.9929

Surface and Volume Properties
Accessible surface: 380.437	Positive charged surface: 165.727	Negative charged surface: 214.71	Volume: 177
Hydrophobic surface: 282.979	Hydrophilic surface: 97.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00044553
APOLLO-ZINC00156741