MMsINC Database Search


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MMsINC code: MMs00261494

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)=30.877 kcal/mol

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

Topological Properties
Globularity: 0.0142455	Sterimol/B1: 2.26081	Sterimol/B2: 3.2007	Sterimol/B3: 3.61745
Sterimol/B4: 5.47792	Sterimol/L: 15.4202

Surface and Volume Properties
Accessible surface: 455.892	Positive charged surface: 220.492	Negative charged surface: 235.399	Volume: 216.75
Hydrophobic surface: 341.675	Hydrophilic surface: 114.217

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

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Ions/Tautomers related molecules: no related molecules available.