MMsINC Database Search


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MMsINC code: MMs02543414

Type: Ionized
Formula: C₁₁H₁₁O₃-

SMILES:

O=C(CCC(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C11H12O3/c1-8-3-2-4-9(7-8)10(12)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8239 kcal/mol

Physical Properties
Molecular Weight: 191.206 g/mol	logS: -2.18384	SlogP: 0.70782	Reactive groups: 0

Topological Properties
Globularity: 0.0191594	Sterimol/B1: 2.38729	Sterimol/B2: 2.52061	Sterimol/B3: 2.62007
Sterimol/B4: 5.60039	Sterimol/L: 14.0135

Surface and Volume Properties
Accessible surface: 405.351	Positive charged surface: 217.707	Negative charged surface: 187.644	Volume: 186.5
Hydrophobic surface: 274.391	Hydrophilic surface: 130.96

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:

MMs02543413
OAKWOOD-ZINC02378640