MMsINC Database Search


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

MMsINC code: MMs00127722

Type: Neutral
Formula: C₁₃H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)COC(=O)c1cccnc1

InChI:

InChI=1/C13H10ClNO2/c14-12-5-3-10(4-6-12)9-17-13(16)11-2-1-7-15-8-11/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6073 kcal/mol

Physical Properties
Molecular Weight: 247.681 g/mol	logS: -3.01066	SlogP: 3.3584	Reactive groups: 0

Topological Properties
Globularity: 0.0745429	Sterimol/B1: 3.61867	Sterimol/B2: 3.62062	Sterimol/B3: 3.7357
Sterimol/B4: 4.11111	Sterimol/L: 15.5739

Surface and Volume Properties
Accessible surface: 473.153	Positive charged surface: 255.243	Negative charged surface: 217.91	Volume: 227
Hydrophobic surface: 414.373	Hydrophilic surface: 58.78

Pharmacophoric Properties
Hydrogen bond donors: 0	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.