MMsINC Database Search


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MMsINC code: MMs01528488

Type: Neutral
Formula: C₁₀H₁₂ClNO

SMILES:

ClC(C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C10H12ClNO/c1-7-4-3-5-9(6-7)12-10(13)8(2)11/h3-6,8H,1-2H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.601 kcal/mol

Physical Properties
Molecular Weight: 197.665 g/mol	logS: -3.15338	SlogP: 2.98072	Reactive groups: 0

Topological Properties
Globularity: 0.0600457	Sterimol/B1: 2.37586	Sterimol/B2: 2.87567	Sterimol/B3: 3.97838
Sterimol/B4: 5.7387	Sterimol/L: 12.8893

Surface and Volume Properties
Accessible surface: 413.287	Positive charged surface: 215.496	Negative charged surface: 197.791	Volume: 190
Hydrophobic surface: 289.902	Hydrophilic surface: 123.385

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.