MMsINC Database Search


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MMsINC code: MMs00045389

Type: Neutral
Formula: C₁₄H₉Cl₃O₂

SMILES:

Clc1cccc(Cl)c1OC(=O)c1ccc(cc1)CCl

InChI:

InChI=1/C14H9Cl3O2/c15-8-9-4-6-10(7-5-9)14(18)19-13-11(16)2-1-3-12(13)17/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1051 kcal/mol

Physical Properties
Molecular Weight: 315.583 g/mol	logS: -5.70636	SlogP: 5.2178	Reactive groups: 1

Topological Properties
Globularity: 0.0736164	Sterimol/B1: 3.71496	Sterimol/B2: 3.78089	Sterimol/B3: 4.73129
Sterimol/B4: 4.74943	Sterimol/L: 15.7953

Surface and Volume Properties
Accessible surface: 511.955	Positive charged surface: 187.925	Negative charged surface: 324.03	Volume: 259.25
Hydrophobic surface: 409.682	Hydrophilic surface: 102.273

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.