MMsINC Database Search


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MMsINC code: MMs02229878

Type: Neutral
Formula: C₉H₃Cl₅O₂

SMILES:

Clc1cc(Cl)ccc1OC(=O)C(Cl)=C(Cl)Cl

InChI:

InChI=1/C9H3Cl5O2/c10-4-1-2-6(5(11)3-4)16-9(15)7(12)8(13)14/h1-3H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9836 kcal/mol

Physical Properties
Molecular Weight: 320.386 g/mol	logS: -6.18834	SlogP: 5.0021	Reactive groups: 0

Topological Properties
Globularity: 0.0874665	Sterimol/B1: 2.59443	Sterimol/B2: 4.16217	Sterimol/B3: 4.18782
Sterimol/B4: 5.72425	Sterimol/L: 14.6575

Surface and Volume Properties
Accessible surface: 457.404	Positive charged surface: 88.9383	Negative charged surface: 368.465	Volume: 222.625
Hydrophobic surface: 430.539	Hydrophilic surface: 26.865

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.