MMsINC Database Search


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MMsINC code: MMs00534186

Type: Neutral
Formula: C₁₃H₁₄Cl₃NO

SMILES:

ClC1(Cl)CC1(C(=O)NCCc1ccc(Cl)cc1)C

InChI:

InChI=1/C13H14Cl3NO/c1-12(8-13(12,15)16)11(18)17-7-6-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5107 kcal/mol

Physical Properties
Molecular Weight: 306.62 g/mol	logS: -4.22215	SlogP: 4.00247	Reactive groups: 1

Topological Properties
Globularity: 0.0682424	Sterimol/B1: 2.34114	Sterimol/B2: 2.83517	Sterimol/B3: 4.24338
Sterimol/B4: 6.14665	Sterimol/L: 16.6118

Surface and Volume Properties
Accessible surface: 522.914	Positive charged surface: 212.611	Negative charged surface: 310.303	Volume: 265.5
Hydrophobic surface: 358.063	Hydrophilic surface: 164.851

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.