MMsINC Database Search


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MMsINC code: MMs01356581

Type: Neutral
Formula: C₁₂H₁₄Cl₃NO₂

SMILES:

ClC(Cl)(Cl)C(O)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C12H14Cl3NO2/c1-8(9-5-3-2-4-6-9)16-11(18)7-10(17)12(13,14)15/h2-6,8,10,17H,7H2,1H3,(H,16,18)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7254 kcal/mol

Physical Properties
Molecular Weight: 310.608 g/mol	logS: -3.94536	SlogP: 3.5004	Reactive groups: 0

Topological Properties
Globularity: 0.0910919	Sterimol/B1: 2.15913	Sterimol/B2: 2.49546	Sterimol/B3: 4.28911
Sterimol/B4: 6.59225	Sterimol/L: 15.5712

Surface and Volume Properties
Accessible surface: 514.95	Positive charged surface: 211.156	Negative charged surface: 303.794	Volume: 262.375
Hydrophobic surface: 266.832	Hydrophilic surface: 248.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01356582
ENAMINE-ZINC03297168