MMsINC Database Search


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

MMsINC code: MMs00092062

Type: Neutral
Formula: C₁₆H₁₂ClNO₃

SMILES:

Clc1cc(NC(=O)C2OC(=O)c3c(C2)cccc3)ccc1

InChI:

InChI=1/C16H12ClNO3/c17-11-5-3-6-12(9-11)18-15(19)14-8-10-4-1-2-7-13(10)16(20)21-14/h1-7,9,14H,8H2,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.208 kcal/mol

Physical Properties
Molecular Weight: 301.729 g/mol	logS: -4.6812	SlogP: 3.06017	Reactive groups: 0

Topological Properties
Globularity: 0.0128947	Sterimol/B1: 2.5641	Sterimol/B2: 2.71123	Sterimol/B3: 2.92333
Sterimol/B4: 6.33844	Sterimol/L: 16.4236

Surface and Volume Properties
Accessible surface: 513.822	Positive charged surface: 240.443	Negative charged surface: 273.379	Volume: 265.25
Hydrophobic surface: 417.124	Hydrophilic surface: 96.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.