MMsINC Database Search


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MMsINC code: MMs02408584

Type: Ionized
Formula: C₁₀H₉Cl₂O₃-

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)[O-])(C)C

InChI:

InChI=1/C10H10Cl2O3/c1-10(2,9(13)14)15-8-4-3-6(11)5-7(8)12/h3-5H,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2202 kcal/mol

Physical Properties
Molecular Weight: 248.085 g/mol	logS: -3.81455	SlogP: 1.9007	Reactive groups: 0

Topological Properties
Globularity: 0.139077	Sterimol/B1: 3.86425	Sterimol/B2: 3.98181	Sterimol/B3: 4.20634
Sterimol/B4: 4.89476	Sterimol/L: 12.5056

Surface and Volume Properties
Accessible surface: 418.878	Positive charged surface: 157.688	Negative charged surface: 261.19	Volume: 205.25
Hydrophobic surface: 319.619	Hydrophilic surface: 99.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02408583
NCID-ZINC04804309