MMsINC Database Search


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MMsINC code: MMs03018943

Type: Neutral
Formula: C₁₁H₁₂Cl₃NO

SMILES:

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

InChI:

InChI=1/C11H12Cl3NO/c1-2-10(15-11(16)6-12)7-3-4-8(13)9(14)5-7/h3-5,10H,2,6H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3896 kcal/mol

Physical Properties
Molecular Weight: 280.582 g/mol	logS: -4.29385	SlogP: 3.895	Reactive groups: 1

Topological Properties
Globularity: 0.149123	Sterimol/B1: 2.1981	Sterimol/B2: 3.27985	Sterimol/B3: 3.96928
Sterimol/B4: 6.32113	Sterimol/L: 14.4235

Surface and Volume Properties
Accessible surface: 472.062	Positive charged surface: 197.332	Negative charged surface: 274.73	Volume: 235.25
Hydrophobic surface: 354.045	Hydrophilic surface: 118.017

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.