MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02676528

Type: Ionized
Formula: C₁₁H₁₃O₄-

SMILES:

O(CC)c1cc(OCC)ccc1C(=O)[O-]

InChI:

InChI=1/C11H14O4/c1-3-14-8-5-6-9(11(12)13)10(7-8)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.99 kcal/mol

Physical Properties
Molecular Weight: 209.221 g/mol	logS: -2.36991	SlogP: 0.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0315885	Sterimol/B1: 2.53806	Sterimol/B2: 2.54599	Sterimol/B3: 2.7409
Sterimol/B4: 6.58253	Sterimol/L: 13.5172

Surface and Volume Properties
Accessible surface: 437.634	Positive charged surface: 273.008	Negative charged surface: 164.626	Volume: 202.875
Hydrophobic surface: 300.98	Hydrophilic surface: 136.654

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02676527
PUBCHEM-ZINC00403467