MMsINC Database Search


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

MMsINC code: MMs03401916

Type: Neutral
Formula: C₁₂H₁₂ClNO

SMILES:

Clc1ccccc1\C=C/C(=O)NCC=C

InChI:

InChI=1/C12H12ClNO/c1-2-9-14-12(15)8-7-10-5-3-4-6-11(10)13/h2-8H,1,9H2,(H,14,15)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7034 kcal/mol

Physical Properties
Molecular Weight: 221.687 g/mol	logS: -3.26735	SlogP: 2.6554	Reactive groups: 0

Topological Properties
Globularity: 0.0773018	Sterimol/B1: 2.99317	Sterimol/B2: 3.42878	Sterimol/B3: 3.90728
Sterimol/B4: 5.03466	Sterimol/L: 13.8409

Surface and Volume Properties
Accessible surface: 445.901	Positive charged surface: 233.722	Negative charged surface: 212.179	Volume: 214.625
Hydrophobic surface: 351.376	Hydrophilic surface: 94.525

Pharmacophoric Properties
Hydrogen bond donors: 1	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.