MMsINC Database Search


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MMsINC code: MMs00582995

Type: Ionized
Formula: C₁₂H₁₁O₃-

SMILES:

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

InChI:

InChI=1/C12H12O3/c1-8-3-5-10(6-4-8)11(13)7-9(2)12(14)15/h3-6H,2,7H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1977 kcal/mol

Physical Properties
Molecular Weight: 203.217 g/mol	logS: -2.80774	SlogP: 0.87392	Reactive groups: 0

Topological Properties
Globularity: 0.0787717	Sterimol/B1: 3.23494	Sterimol/B2: 3.54318	Sterimol/B3: 3.57205
Sterimol/B4: 4.00278	Sterimol/L: 13.4145

Surface and Volume Properties
Accessible surface: 418.516	Positive charged surface: 217.366	Negative charged surface: 201.15	Volume: 201.625
Hydrophobic surface: 273.968	Hydrophilic surface: 144.548

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

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Parent related molecule:

MMs00582994
CHEMBLOCK-ZINC06668742