MMsINC Database Search


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MMsINC code: MMs03004912

Type: Neutral
Formula: C₁₃H₉Cl₃O₂

SMILES:

Clc1cc(Cl)c(Cl)cc1Oc1ccccc1OC

InChI:

InChI=1/C13H9Cl3O2/c1-17-11-4-2-3-5-12(11)18-13-7-9(15)8(14)6-10(13)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0837 kcal/mol

Physical Properties
Molecular Weight: 303.572 g/mol	logS: -5.42084	SlogP: 5.4477	Reactive groups: 0

Topological Properties
Globularity: 0.197883	Sterimol/B1: 2.41436	Sterimol/B2: 4.9312	Sterimol/B3: 5.38205
Sterimol/B4: 7.35174	Sterimol/L: 12.8817

Surface and Volume Properties
Accessible surface: 491.117	Positive charged surface: 210.075	Negative charged surface: 281.041	Volume: 247
Hydrophobic surface: 486.967	Hydrophilic surface: 4.15

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.