MMsINC Database Search


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MMsINC code: MMs03675802

Type: Neutral
Formula: C₁₁H₁₂ClNO

SMILES:

Clc1ccc(cc1)CNC(=O)C1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.997 kcal/mol

Physical Properties
Molecular Weight: 209.676 g/mol	logS: -2.57416	SlogP: 2.6326	Reactive groups: 0

Topological Properties
Globularity: 0.0821326	Sterimol/B1: 2.47495	Sterimol/B2: 3.28298	Sterimol/B3: 3.45617
Sterimol/B4: 5.01037	Sterimol/L: 14.4832

Surface and Volume Properties
Accessible surface: 436.749	Positive charged surface: 231.551	Negative charged surface: 205.198	Volume: 203.5
Hydrophobic surface: 344.01	Hydrophilic surface: 92.739

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.