MMsINC Database Search


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MMsINC code: MMs02314484

Type: Neutral
Formula: C₁₀H₉Cl₃O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2311 kcal/mol

Physical Properties
Molecular Weight: 283.538 g/mol	logS: -3.71766	SlogP: 3.8904	Reactive groups: 0

Topological Properties
Globularity: 0.0162704	Sterimol/B1: 2.37551	Sterimol/B2: 2.37584	Sterimol/B3: 4.167
Sterimol/B4: 6.02741	Sterimol/L: 15.7172

Surface and Volume Properties
Accessible surface: 472.216	Positive charged surface: 194.522	Negative charged surface: 277.694	Volume: 223
Hydrophobic surface: 369.819	Hydrophilic surface: 102.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02314485
NCID-ZINC01680047