MMsINC Database Search


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

MMsINC code: MMs00138496

Type: Neutral
Formula: C₁₄H₁₀ClNO

SMILES:

Clc1ccccc1-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C14H10ClNO/c1-9-6-7-13-12(8-9)16-14(17-13)10-4-2-3-5-11(10)15/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9541 kcal/mol

Physical Properties
Molecular Weight: 243.693 g/mol	logS: -5.90876	SlogP: 4.45662	Reactive groups: 0

Topological Properties
Globularity: 0.00429409	Sterimol/B1: 2.1045	Sterimol/B2: 2.5124	Sterimol/B3: 3.88687
Sterimol/B4: 5.19291	Sterimol/L: 14.8471

Surface and Volume Properties
Accessible surface: 453.867	Positive charged surface: 232.621	Negative charged surface: 221.245	Volume: 226.25
Hydrophobic surface: 423.219	Hydrophilic surface: 30.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.