MMsINC Database Search


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MMsINC code: MMs02675874

Type: Neutral
Formula: C₁₄H₁₀Cl₃NO₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(OC)cc1Cl

InChI:

InChI=1/C14H10Cl3NO2/c1-20-9-3-5-13(12(17)7-9)18-14(19)10-4-2-8(15)6-11(10)16/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2724 kcal/mol

Physical Properties
Molecular Weight: 330.598 g/mol	logS: -5.60812	SlogP: 4.9077	Reactive groups: 0

Topological Properties
Globularity: 0.011056	Sterimol/B1: 2.62643	Sterimol/B2: 2.65552	Sterimol/B3: 4.52758
Sterimol/B4: 5.08872	Sterimol/L: 17.6017

Surface and Volume Properties
Accessible surface: 520.979	Positive charged surface: 223.017	Negative charged surface: 297.962	Volume: 269.125
Hydrophobic surface: 491.178	Hydrophilic surface: 29.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.