MMsINC Database Search


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MMsINC code: MMs02497856

Type: Neutral
Formula: C₉H₁₁Cl₃N₂O₄

SMILES:

ClC(Cl)(Cl)C(=O)\C=C\NC(CCC(=O)N)C(O)=O

InChI:

InChI=1/C9H11Cl3N2O4/c10-9(11,12)6(15)3-4-14-5(8(17)18)1-2-7(13)16/h3-5,14H,1-2H2,(H2,13,16)(H,17,18)/b4-3+/t5-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4813 kcal/mol

Physical Properties
Molecular Weight: 317.556 g/mol	logS: -2.72725	SlogP: 1.1676	Reactive groups: 1

Topological Properties
Globularity: 0.0681162	Sterimol/B1: 3.45672	Sterimol/B2: 3.61496	Sterimol/B3: 5.13256
Sterimol/B4: 5.51268	Sterimol/L: 14.5179

Surface and Volume Properties
Accessible surface: 511.911	Positive charged surface: 210.064	Negative charged surface: 301.847	Volume: 245.5
Hydrophobic surface: 99.4104	Hydrophilic surface: 412.5006

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02497858
NCID-ZINC05801315