MMsINC Database Search


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MMsINC code: MMs03412588

Type: Ionized
Formula: C₁₁H₁₁Cl₂O₄-

SMILES:

Clc1c(CCC)c(C(=O)[O-])c(O)c(Cl)c1OC

InChI:

InChI=1/C11H12Cl2O4/c1-3-4-5-6(11(15)16)9(14)8(13)10(17-2)7(5)12/h14H,3-4H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3691 kcal/mol

Physical Properties
Molecular Weight: 278.111 g/mol	logS: -3.96265	SlogP: 2.02357	Reactive groups: 0

Topological Properties
Globularity: 0.0646311	Sterimol/B1: 2.91021	Sterimol/B2: 3.04129	Sterimol/B3: 3.54223
Sterimol/B4: 6.62301	Sterimol/L: 12.1116

Surface and Volume Properties
Accessible surface: 432.816	Positive charged surface: 221.55	Negative charged surface: 211.266	Volume: 228.75
Hydrophobic surface: 312.595	Hydrophilic surface: 120.221

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03412587
PUBCHEM-ZINC05844287