MMsINC Database Search


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MMsINC code: MMs02279042

Type: Neutral
Formula: C₁₄H₁₃Cl₃N₂O

SMILES:

ClC(Cl)(Cl)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C

InChI:

InChI=1/C14H13Cl3N2O/c1-8(20)19-7-6-10-9-4-2-3-5-11(9)18-12(10)13(19)14(15,16)17/h2-5,13,18H,6-7H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0197 kcal/mol

Physical Properties
Molecular Weight: 331.63 g/mol	logS: -4.46683	SlogP: 4.49917	Reactive groups: 0

Topological Properties
Globularity: 0.0960188	Sterimol/B1: 2.62642	Sterimol/B2: 2.91974	Sterimol/B3: 5.36936
Sterimol/B4: 6.94915	Sterimol/L: 13.6059

Surface and Volume Properties
Accessible surface: 481.416	Positive charged surface: 207.019	Negative charged surface: 269.693	Volume: 272.625
Hydrophobic surface: 297.756	Hydrophilic surface: 183.66

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.