MMsINC Database Search


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

MMsINC code: MMs01662734

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₃

SMILES:

Clc1ccc(Cl)cc1NC(=O)COC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14Cl2N2O3/c19-12-5-6-14(20)16(8-12)22-17(23)10-25-18(24)7-11-9-21-15-4-2-1-3-13(11)15/h1-6,8-9,21H,7,10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5691 kcal/mol

Physical Properties
Molecular Weight: 377.227 g/mol	logS: -5.58299	SlogP: 4.19907	Reactive groups: 1

Topological Properties
Globularity: 0.049081	Sterimol/B1: 2.53989	Sterimol/B2: 3.88255	Sterimol/B3: 4.96848
Sterimol/B4: 6.52132	Sterimol/L: 18.9371

Surface and Volume Properties
Accessible surface: 629.787	Positive charged surface: 300.724	Negative charged surface: 325.453	Volume: 323.75
Hydrophobic surface: 509.157	Hydrophilic surface: 120.63

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.