MMsINC Database Search


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MMsINC code: MMs03342210

Type: Neutral
Formula: C₁₀H₁₀Cl₃NO

SMILES:

Clc1cc(ccc1)CCNC(=O)C(Cl)Cl

InChI:

InChI=1/C10H10Cl3NO/c11-8-3-1-2-7(6-8)4-5-14-10(15)9(12)13/h1-3,6,9H,4-5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5738 kcal/mol

Physical Properties
Molecular Weight: 266.555 g/mol	logS: -3.73806	SlogP: 3.22227	Reactive groups: 0

Topological Properties
Globularity: 0.070442	Sterimol/B1: 2.42309	Sterimol/B2: 3.26221	Sterimol/B3: 3.38806
Sterimol/B4: 5.93714	Sterimol/L: 14.4923

Surface and Volume Properties
Accessible surface: 467.454	Positive charged surface: 174.584	Negative charged surface: 292.87	Volume: 222.625
Hydrophobic surface: 292.498	Hydrophilic surface: 174.956

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

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Ions/Tautomers related molecules: no related molecules available.