MMsINC Database Search


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MMsINC code: MMs03912773

Type: Ionized
Formula: C₁₂H₁₃O₃-

SMILES:

O=C(CC(C(=O)[O-])(C)C)c1ccccc1

InChI:

InChI=1/C12H14O3/c1-12(2,11(14)15)8-10(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4682 kcal/mol

Physical Properties
Molecular Weight: 205.233 g/mol	logS: -2.11346	SlogP: 1.0355	Reactive groups: 0

Topological Properties
Globularity: 0.0869745	Sterimol/B1: 2.38535	Sterimol/B2: 3.19652	Sterimol/B3: 4.91745
Sterimol/B4: 4.95409	Sterimol/L: 13.2051

Surface and Volume Properties
Accessible surface: 412.086	Positive charged surface: 220.729	Negative charged surface: 191.356	Volume: 204
Hydrophobic surface: 287.973	Hydrophilic surface: 124.113

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:

MMs03912772
SIAL-ZINC00405138