MMsINC Database Search


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MMsINC code: MMs01603075

Type: Neutral
Formula: C₁₁H₁₀ClF₃N₂O₃

SMILES:

ClCCCC(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1

InChI:

InChI=1/C11H10ClF3N2O3/c12-5-1-2-10(18)16-7-3-4-9(17(19)20)8(6-7)11(13,14)15/h3-4,6H,1-2,5H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6317 kcal/mol

Physical Properties
Molecular Weight: 310.659 g/mol	logS: -4.28272	SlogP: 3.8826	Reactive groups: 1

Topological Properties
Globularity: 0.0267545	Sterimol/B1: 2.423	Sterimol/B2: 3.23496	Sterimol/B3: 3.3728
Sterimol/B4: 5.43949	Sterimol/L: 16.0883

Surface and Volume Properties
Accessible surface: 481.781	Positive charged surface: 191.214	Negative charged surface: 290.567	Volume: 233
Hydrophobic surface: 213.683	Hydrophilic surface: 268.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.