MMsINC Database Search


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MMsINC code: MMs01344309

Type: Ionized
Formula: C₁₁H₁₃O₄-

SMILES:

O(CCC(=O)[O-])c1ccccc1OCC

InChI:

InChI=1/C11H14O4/c1-2-14-9-5-3-4-6-10(9)15-8-7-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.817 kcal/mol

Physical Properties
Molecular Weight: 209.221 g/mol	logS: -1.95106	SlogP: 0.6041	Reactive groups: 0

Topological Properties
Globularity: 0.0281558	Sterimol/B1: 1.969	Sterimol/B2: 2.38306	Sterimol/B3: 2.38578
Sterimol/B4: 8.44772	Sterimol/L: 12.6415

Surface and Volume Properties
Accessible surface: 449.84	Positive charged surface: 280.912	Negative charged surface: 168.928	Volume: 203.375
Hydrophobic surface: 321.694	Hydrophilic surface: 128.146

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

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Parent related molecule:

MMs01344308
ENAMINE-ZINC03274028