MMsINC Database Search


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MMsINC code: MMs00014366

Type: Neutral
Formula: C₁₂H₁₂ClNO₂

SMILES:

Clc1cc2[nH]cc(OC(=O)CCC)c2cc1

InChI:

InChI=1/C12H12ClNO2/c1-2-3-12(15)16-11-7-14-10-6-8(13)4-5-9(10)11/h4-7,14H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9095 kcal/mol

Physical Properties
Molecular Weight: 237.686 g/mol	logS: -3.47958	SlogP: 3.5268	Reactive groups: 0

Topological Properties
Globularity: 0.0127713	Sterimol/B1: 2.36419	Sterimol/B2: 2.51738	Sterimol/B3: 3.71192
Sterimol/B4: 4.64358	Sterimol/L: 16.297

Surface and Volume Properties
Accessible surface: 457.059	Positive charged surface: 248.83	Negative charged surface: 201.746	Volume: 217
Hydrophobic surface: 356.696	Hydrophilic surface: 100.363

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.