MMsINC Database Search


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MMsINC code: MMs01073163

Type: Neutral
Formula: C₁₀H₁₂ClNO

SMILES:

ClCC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C10H12ClNO/c1-7-3-4-9(8(2)5-7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7853 kcal/mol

Physical Properties
Molecular Weight: 197.665 g/mol	logS: -2.98664	SlogP: 2.48074	Reactive groups: 1

Topological Properties
Globularity: 0.0365855	Sterimol/B1: 2.56466	Sterimol/B2: 2.72991	Sterimol/B3: 3.33204
Sterimol/B4: 5.21051	Sterimol/L: 12.8874

Surface and Volume Properties
Accessible surface: 401.986	Positive charged surface: 219.251	Negative charged surface: 182.735	Volume: 190.25
Hydrophobic surface: 293.928	Hydrophilic surface: 108.058

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.