MMsINC Database Search


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MMsINC code: MMs01277878

Type: Neutral
Formula: C₁₁H₁₂Cl₃NO

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)C(Cl)C)C

InChI:

InChI=1/C11H12Cl3NO/c1-6(12)11(16)15-7(2)9-4-3-8(13)5-10(9)14/h3-7H,1-2H3,(H,15,16)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5446 kcal/mol

Physical Properties
Molecular Weight: 280.582 g/mol	logS: -4.41929	SlogP: 4.3133	Reactive groups: 0

Topological Properties
Globularity: 0.119372	Sterimol/B1: 2.19151	Sterimol/B2: 2.64282	Sterimol/B3: 4.82907
Sterimol/B4: 6.10282	Sterimol/L: 13.9051

Surface and Volume Properties
Accessible surface: 477.054	Positive charged surface: 181.756	Negative charged surface: 295.298	Volume: 237.75
Hydrophobic surface: 344.44	Hydrophilic surface: 132.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.