MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00050530

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₄

SMILES:

Clc1ccc(NC(ON2C(Oc3c(cccc3)C2=O)CCCl)=O)cc1

InChI:

InChI=1/C17H14Cl2N2O4/c18-10-9-15-21(16(22)13-3-1-2-4-14(13)24-15)25-17(23)20-12-7-5-11(19)6-8-12/h1-8,15H,9-10H2,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.12 kcal/mol

Physical Properties
Molecular Weight: 381.215 g/mol	logS: -5.39148	SlogP: 4.2933	Reactive groups: 1

Topological Properties
Globularity: 0.0702286	Sterimol/B1: 2.25525	Sterimol/B2: 3.3708	Sterimol/B3: 4.12222
Sterimol/B4: 8.80058	Sterimol/L: 16.8787

Surface and Volume Properties
Accessible surface: 606.036	Positive charged surface: 274.143	Negative charged surface: 331.893	Volume: 317.75
Hydrophobic surface: 449.023	Hydrophilic surface: 157.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.