MMsINC Database Search


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MMsINC code: MMs02223290

Type: Ionized
Formula: C₁₁H₉O₃-

SMILES:

O=C(C(C)=C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H10O3/c1-7(2)10(12)8-3-5-9(6-4-8)11(13)14/h3-6H,1H2,2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5945 kcal/mol

Physical Properties
Molecular Weight: 189.19 g/mol	logS: -2.43282	SlogP: 0.8089	Reactive groups: 1

Topological Properties
Globularity: 0.0969353	Sterimol/B1: 2.31289	Sterimol/B2: 2.72098	Sterimol/B3: 4.28035
Sterimol/B4: 4.82061	Sterimol/L: 12.7287

Surface and Volume Properties
Accessible surface: 386.955	Positive charged surface: 176.51	Negative charged surface: 210.446	Volume: 182.625
Hydrophobic surface: 229.092	Hydrophilic surface: 157.863

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:

MMs02223289
NCID-ZINC01561051