MMsINC Database Search


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MMsINC code: MMs02217446

Type: Neutral
Formula: C₁₁H₁₂ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)N(C)C

InChI:

InChI=1/C11H12ClNO/c1-13(2)11(14)8-7-9-5-3-4-6-10(9)12/h3-8H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0282 kcal/mol

Physical Properties
Molecular Weight: 209.676 g/mol	logS: -2.66513	SlogP: 2.4414	Reactive groups: 0

Topological Properties
Globularity: 0.0114683	Sterimol/B1: 2.37545	Sterimol/B2: 2.51509	Sterimol/B3: 4.45855
Sterimol/B4: 4.62864	Sterimol/L: 13.4478

Surface and Volume Properties
Accessible surface: 421.826	Positive charged surface: 242.594	Negative charged surface: 179.232	Volume: 203.875
Hydrophobic surface: 388.002	Hydrophilic surface: 33.824

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

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Ions/Tautomers related molecules: no related molecules available.