MMsINC Database Search


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MMsINC code: MMs02314485

Type: Ionized
Formula: C₁₀H₈Cl₃O₃-

SMILES:

Clc1cc(Cl)c(Cl)cc1OCCCC(=O)[O-]

InChI:

InChI=1/C10H9Cl3O3/c11-6-4-8(13)9(5-7(6)12)16-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5566 kcal/mol

Physical Properties
Molecular Weight: 282.53 g/mol	logS: -3.97811	SlogP: 2.5557	Reactive groups: 0

Topological Properties
Globularity: 0.0183354	Sterimol/B1: 2.38329	Sterimol/B2: 2.38486	Sterimol/B3: 4.0659
Sterimol/B4: 6.06381	Sterimol/L: 15.4327

Surface and Volume Properties
Accessible surface: 465.158	Positive charged surface: 171.226	Negative charged surface: 293.932	Volume: 222.375
Hydrophobic surface: 364.832	Hydrophilic surface: 100.326

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:

MMs02314484
NCID-ZINC01680047