MMsINC Database Search


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MMsINC code: MMs01415558

Type: Neutral
Formula: C₁₀H₁₀Cl₃NO

SMILES:

Clc1cc(ccc1Cl)C(NC(=O)CCl)C

InChI:

InChI=1/C10H10Cl3NO/c1-6(14-10(15)5-11)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3204 kcal/mol

Physical Properties
Molecular Weight: 266.555 g/mol	logS: -4.09208	SlogP: 3.5049	Reactive groups: 1

Topological Properties
Globularity: 0.13894	Sterimol/B1: 2.30265	Sterimol/B2: 2.30693	Sterimol/B3: 4.52341
Sterimol/B4: 6.46777	Sterimol/L: 14.4705

Surface and Volume Properties
Accessible surface: 454.473	Positive charged surface: 175.622	Negative charged surface: 278.851	Volume: 220.625
Hydrophobic surface: 324.591	Hydrophilic surface: 129.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.