MMsINC Database Search


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MMsINC code: MMs03539496

Type: Neutral
Formula: C₁₁H₁₁Cl₂FN₂O₄

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)CF

InChI:

InChI=1/C11H11Cl2FN2O4/c12-10(13)11(18)15-8(5-14)9(17)6-1-3-7(4-2-6)16(19)20/h1-4,8-10,17H,5H2,(H,15,18)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.601 kcal/mol

Physical Properties
Molecular Weight: 325.123 g/mol	logS: -3.85368	SlogP: 2.4016	Reactive groups: 1

Topological Properties
Globularity: 0.172479	Sterimol/B1: 2.69729	Sterimol/B2: 2.86915	Sterimol/B3: 4.32145
Sterimol/B4: 7.57697	Sterimol/L: 12.6279

Surface and Volume Properties
Accessible surface: 478.049	Positive charged surface: 180.04	Negative charged surface: 298.01	Volume: 252.125
Hydrophobic surface: 197.888	Hydrophilic surface: 280.161

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: no related molecules available.