MMsINC Database Search


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MMsINC code: MMs02091671

Type: Neutral
Formula: C₁₆H₉Cl₃O₂

SMILES:

Clc1cc(Cl)ccc1C=1C(Oc2c(cc(Cl)cc2)C=1C)=O

InChI:

InChI=1/C16H9Cl3O2/c1-8-12-6-9(17)3-5-14(12)21-16(20)15(8)11-4-2-10(18)7-13(11)19/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3886 kcal/mol

Physical Properties
Molecular Weight: 339.605 g/mol	logS: -7.08176	SlogP: 5.4965	Reactive groups: 0

Topological Properties
Globularity: 0.0795208	Sterimol/B1: 2.35871	Sterimol/B2: 2.66991	Sterimol/B3: 5.04902
Sterimol/B4: 6.1611	Sterimol/L: 15.8011

Surface and Volume Properties
Accessible surface: 512.068	Positive charged surface: 168.501	Negative charged surface: 343.567	Volume: 275.75
Hydrophobic surface: 460.095	Hydrophilic surface: 51.973

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.