MMsINC Database Search


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MMsINC code: MMs02878018

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

ClCCC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C11H14ClNO/c1-8-4-3-5-9(2)11(8)13-10(14)6-7-12/h3-5H,6-7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.822 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.55511	SlogP: 2.87084	Reactive groups: 1

Topological Properties
Globularity: 0.0772798	Sterimol/B1: 2.2822	Sterimol/B2: 2.32198	Sterimol/B3: 3.69445
Sterimol/B4: 6.88355	Sterimol/L: 13.4898

Surface and Volume Properties
Accessible surface: 427.795	Positive charged surface: 238.778	Negative charged surface: 189.017	Volume: 207
Hydrophobic surface: 326.577	Hydrophilic surface: 101.218

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.