MMsINC Database Search


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MMsINC code: MMs01248136

Type: Ionized
Formula: C₁₂H₁₄ClO₄-

SMILES:

Clc1cc(cc(OCC)c1OCCC)C(=O)[O-]

InChI:

InChI=1/C12H15ClO4/c1-3-5-17-11-9(13)6-8(12(14)15)7-10(11)16-4-2/h6-7H,3-5H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3073 kcal/mol

Physical Properties
Molecular Weight: 257.693 g/mol	logS: -3.30597	SlogP: 1.891	Reactive groups: 0

Topological Properties
Globularity: 0.0651415	Sterimol/B1: 2.18553	Sterimol/B2: 3.84528	Sterimol/B3: 5.02175
Sterimol/B4: 6.81961	Sterimol/L: 13.7007

Surface and Volume Properties
Accessible surface: 481.323	Positive charged surface: 269.666	Negative charged surface: 211.656	Volume: 235.125
Hydrophobic surface: 339.852	Hydrophilic surface: 141.471

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:

MMs01248135
ENAMINE-ZINC02140786