MMsINC Database Search


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MMsINC code: MMs02881727

Type: Neutral
Formula: C₁₅H₇Cl₃O₂

SMILES:

Clc1cc(ccc1Cl)/C(/Cl)=C/1\OC(=O)c2c\1cccc2

InChI:

InChI=1/C15H7Cl3O2/c16-11-6-5-8(7-12(11)17)13(18)14-9-3-1-2-4-10(9)15(19)20-14/h1-7H/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0057 kcal/mol

Physical Properties
Molecular Weight: 325.578 g/mol	logS: -6.8479	SlogP: 5.2284	Reactive groups: 0

Topological Properties
Globularity: 0.103198	Sterimol/B1: 2.43186	Sterimol/B2: 2.67875	Sterimol/B3: 4.80977
Sterimol/B4: 7.86165	Sterimol/L: 12.9156

Surface and Volume Properties
Accessible surface: 482.696	Positive charged surface: 160.13	Negative charged surface: 322.566	Volume: 260.5
Hydrophobic surface: 416.861	Hydrophilic surface: 65.835

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.