MMsINC Database Search


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MMsINC code: MMs00494378

Type: Neutral
Formula: C₁₀H₁₂ClNO

SMILES:

ClCC(=O)NCCc1ccccc1

InChI:

InChI=1/C10H12ClNO/c11-8-10(13)12-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3632 kcal/mol

Physical Properties
Molecular Weight: 197.665 g/mol	logS: -2.35776	SlogP: 1.58407	Reactive groups: 1

Topological Properties
Globularity: 0.0682773	Sterimol/B1: 3.03842	Sterimol/B2: 3.54611	Sterimol/B3: 3.61746
Sterimol/B4: 3.61816	Sterimol/L: 14.4999

Surface and Volume Properties
Accessible surface: 420.357	Positive charged surface: 229.922	Negative charged surface: 190.434	Volume: 193.875
Hydrophobic surface: 297.514	Hydrophilic surface: 122.843

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.