MMsINC Database Search


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MMsINC code: MMs02903830

Type: Neutral
Formula: C₁₁H₅Cl₃O₂

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)C(Cl)=O

InChI:

InChI=1/C11H5Cl3O2/c12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2409 kcal/mol

Physical Properties
Molecular Weight: 275.518 g/mol	logS: -6.12636	SlogP: 4.6324	Reactive groups: 1

Topological Properties
Globularity: 0.0463916	Sterimol/B1: 2.42435	Sterimol/B2: 2.49467	Sterimol/B3: 3.32581
Sterimol/B4: 5.98836	Sterimol/L: 13.6976

Surface and Volume Properties
Accessible surface: 435.27	Positive charged surface: 130.478	Negative charged surface: 304.792	Volume: 213.75
Hydrophobic surface: 310.302	Hydrophilic surface: 124.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.