MMsINC Database Search


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MMsINC code: MMs01534455

Type: Neutral
Formula: C₁₁H₁₂ClNO

SMILES:

ClC(C(=O)NC1CC1)c1ccccc1

InChI:

InChI=1/C11H12ClNO/c12-10(8-4-2-1-3-5-8)11(14)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4016 kcal/mol

Physical Properties
Molecular Weight: 209.676 g/mol	logS: -2.84867	SlogP: 2.3406	Reactive groups: 0

Topological Properties
Globularity: 0.102664	Sterimol/B1: 2.67251	Sterimol/B2: 3.61243	Sterimol/B3: 3.65378
Sterimol/B4: 5.64449	Sterimol/L: 13.0204

Surface and Volume Properties
Accessible surface: 432.86	Positive charged surface: 221.455	Negative charged surface: 211.405	Volume: 202.75
Hydrophobic surface: 289.315	Hydrophilic surface: 143.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.