MMsINC Database Search


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MMsINC code: MMs02854368

Type: Ionized
Formula: C₁₀H₉O₃-

SMILES:

O=C(C)c1cc(ccc1C(=O)[O-])C

InChI:

InChI=1/C10H10O3/c1-6-3-4-8(10(12)13)9(5-6)7(2)11/h3-5H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8903 kcal/mol

Physical Properties
Molecular Weight: 177.179 g/mol	logS: -2.40092	SlogP: 0.56112	Reactive groups: 0

Topological Properties
Globularity: 0.0665736	Sterimol/B1: 2.70504	Sterimol/B2: 3.06877	Sterimol/B3: 3.14977
Sterimol/B4: 5.43459	Sterimol/L: 10.6395

Surface and Volume Properties
Accessible surface: 364.714	Positive charged surface: 175.764	Negative charged surface: 188.95	Volume: 170.125
Hydrophobic surface: 255.826	Hydrophilic surface: 108.888

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:

MMs02854367
PUBCHEM-ZINC02018752