MMsINC Database Search


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MMsINC code: MMs00756615

Type: Ionized
Formula: C₁₀H₁₀ClO₄-

SMILES:

Clc1cc(cc(OC)c1OCC)C(=O)[O-]

InChI:

InChI=1/C10H11ClO4/c1-3-15-9-7(11)4-6(10(12)13)5-8(9)14-2/h4-5H,3H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0177 kcal/mol

Physical Properties
Molecular Weight: 229.639 g/mol	logS: -2.77699	SlogP: 1.1108	Reactive groups: 0

Topological Properties
Globularity: 0.0472611	Sterimol/B1: 2.55356	Sterimol/B2: 2.88604	Sterimol/B3: 4.89688
Sterimol/B4: 5.72818	Sterimol/L: 12.3682

Surface and Volume Properties
Accessible surface: 415.483	Positive charged surface: 229.819	Negative charged surface: 185.663	Volume: 200.25
Hydrophobic surface: 295.359	Hydrophilic surface: 120.124

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:

MMs00756614
CHEMBRIDGE-ZINC03887546