MMsINC Database Search


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

MMsINC code: MMs01577726

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(C(OCC(=O)Nc2cc(ccc2C)C)=O)c1N

InChI:

InChI=1/C17H16Cl2N2O3/c1-9-3-4-10(2)14(5-9)21-15(22)8-24-17(23)12-6-11(18)7-13(19)16(12)20/h3-7H,8,20H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.366 kcal/mol

Physical Properties
Molecular Weight: 367.232 g/mol	logS: -5.58689	SlogP: 3.98794	Reactive groups: 0

Topological Properties
Globularity: 0.018828	Sterimol/B1: 2.21486	Sterimol/B2: 2.74564	Sterimol/B3: 3.89468
Sterimol/B4: 7.70954	Sterimol/L: 18.0359

Surface and Volume Properties
Accessible surface: 613.114	Positive charged surface: 308.906	Negative charged surface: 304.208	Volume: 320
Hydrophobic surface: 505.367	Hydrophilic surface: 107.747

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.