MMsINC Database Search


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MMsINC code: MMs00045264

Type: Ionized
Formula: C₁₀H₇O₃-

SMILES:

O1CC(=Cc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C10H8O3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-5H,6H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5701 kcal/mol

Physical Properties
Molecular Weight: 175.163 g/mol	logS: -2.32936	SlogP: 0.2123	Reactive groups: 0

Topological Properties
Globularity: 0.0128966	Sterimol/B1: 2.36843	Sterimol/B2: 2.37003	Sterimol/B3: 3.06446
Sterimol/B4: 4.80998	Sterimol/L: 11.6082

Surface and Volume Properties
Accessible surface: 345.348	Positive charged surface: 179.283	Negative charged surface: 166.066	Volume: 161.25
Hydrophobic surface: 231.612	Hydrophilic surface: 113.736

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00045263
APOLLO-ZINC00158998