MMsINC Database Search


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MMsINC code: MMs02890179

Type: Neutral
Formula: C₁₅H₈Cl₃NO₃

SMILES:

Clc1cc(Cl)cc(Cl)c1-c1oc(cc1)\C=C(\C#N)/C(OC)=O

InChI:

InChI=1/C15H8Cl3NO3/c1-21-15(20)8(7-19)4-10-2-3-13(22-10)14-11(17)5-9(16)6-12(14)18/h2-6H,1H3/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6018 kcal/mol

Physical Properties
Molecular Weight: 356.592 g/mol	logS: -7.00901	SlogP: 4.98678	Reactive groups: 0

Topological Properties
Globularity: 0.0527436	Sterimol/B1: 3.02245	Sterimol/B2: 3.89851	Sterimol/B3: 4.685
Sterimol/B4: 6.37372	Sterimol/L: 16.6444

Surface and Volume Properties
Accessible surface: 553.947	Positive charged surface: 237.553	Negative charged surface: 316.394	Volume: 287.25
Hydrophobic surface: 458.333	Hydrophilic surface: 95.614

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

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.