MMsINC Database Search


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

MMsINC code: MMs00640905

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅

SMILES:

Clc1cc(NC(=O)Nc2cc(cc(c2)C(OC)=O)C(OC)=O)ccc1

InChI:

InChI=1/C17H15ClN2O5/c1-24-15(21)10-6-11(16(22)25-2)8-14(7-10)20-17(23)19-13-5-3-4-12(18)9-13/h3-9H,1-2H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1391 kcal/mol

Physical Properties
Molecular Weight: 362.769 g/mol	logS: -4.7498	SlogP: 3.5572	Reactive groups: 0

Topological Properties
Globularity: 0.0462205	Sterimol/B1: 1.969	Sterimol/B2: 3.11938	Sterimol/B3: 4.31457
Sterimol/B4: 9.49045	Sterimol/L: 18.8073

Surface and Volume Properties
Accessible surface: 621.65	Positive charged surface: 385.918	Negative charged surface: 235.731	Volume: 317.625
Hydrophobic surface: 480.307	Hydrophilic surface: 141.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.