MMsINC Database Search


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MMsINC code: MMs02248878

Type: Neutral
Formula: C₁₁H₁₂ClNO₂

SMILES:

ClC(C(=O)NC(=O)c1ccccc1)(C)C

InChI:

InChI=1/C11H12ClNO2/c1-11(2,12)10(15)13-9(14)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0328 kcal/mol

Physical Properties
Molecular Weight: 225.675 g/mol	logS: -3.33802	SlogP: 2.3803	Reactive groups: 0

Topological Properties
Globularity: 0.0384027	Sterimol/B1: 3.31927	Sterimol/B2: 3.5147	Sterimol/B3: 3.69285
Sterimol/B4: 4.61463	Sterimol/L: 13.5429

Surface and Volume Properties
Accessible surface: 425.658	Positive charged surface: 207.118	Negative charged surface: 218.539	Volume: 205.875
Hydrophobic surface: 276.703	Hydrophilic surface: 148.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.