MMsINC Database Search


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

MMsINC code: MMs01520617

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COc1cc2OC(=O)C=Cc2cc1

InChI:

InChI=1/C18H13Cl2NO4/c19-13-4-1-12(15(20)7-13)9-21-17(22)10-24-14-5-2-11-3-6-18(23)25-16(11)8-14/h1-8H,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1951 kcal/mol

Physical Properties
Molecular Weight: 378.211 g/mol	logS: -6.23043	SlogP: 3.8872	Reactive groups: 0

Topological Properties
Globularity: 0.0288694	Sterimol/B1: 2.6726	Sterimol/B2: 3.39358	Sterimol/B3: 4.84662
Sterimol/B4: 5.57769	Sterimol/L: 20.423

Surface and Volume Properties
Accessible surface: 614.103	Positive charged surface: 274.348	Negative charged surface: 339.755	Volume: 320
Hydrophobic surface: 488.54	Hydrophilic surface: 125.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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.