MMsINC Database Search


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

MMsINC code: MMs03617615

Type: Neutral
Formula: C₁₀H₁₂ClNO

SMILES:

ClCCC(=O)Nc1ccccc1C

InChI:

InChI=1/C10H12ClNO/c1-8-4-2-3-5-9(8)12-10(13)6-7-11/h2-5H,6-7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9509 kcal/mol

Physical Properties
Molecular Weight: 197.665 g/mol	logS: -2.39464	SlogP: 2.56242	Reactive groups: 1

Topological Properties
Globularity: 0.0325247	Sterimol/B1: 1.969	Sterimol/B2: 2.71891	Sterimol/B3: 2.82073
Sterimol/B4: 6.82151	Sterimol/L: 13.3978

Surface and Volume Properties
Accessible surface: 407.341	Positive charged surface: 223.747	Negative charged surface: 183.595	Volume: 189.25
Hydrophobic surface: 303.737	Hydrophilic surface: 103.604

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.