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MMsINC code: MMs03254333

Type: Neutral
Formula: C₁₂H₁₆ClNO

SMILES:

ClCCC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C12H16ClNO/c1-9(2)10-3-5-11(6-4-10)14-12(15)7-8-13/h3-6,9H,7-8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.219 kcal/mol

Physical Properties
Molecular Weight: 225.719 g/mol	logS: -3.73853	SlogP: 3.3774	Reactive groups: 1

Topological Properties
Globularity: 0.0594208	Sterimol/B1: 2.49979	Sterimol/B2: 3.70415	Sterimol/B3: 3.86093
Sterimol/B4: 4.53957	Sterimol/L: 15.8711

Surface and Volume Properties
Accessible surface: 468.842	Positive charged surface: 279.265	Negative charged surface: 189.577	Volume: 223.5
Hydrophobic surface: 311.14	Hydrophilic surface: 157.702

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.