MMsINC Database Search


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MMsINC code: MMs03402620

Type: Neutral
Formula: C₁₇H₂₄ClNO

SMILES:

Clc1cc(ccc1)\C=C/C(=O)N(CC(C)C)CC(C)C

InChI:

InChI=1/C17H24ClNO/c1-13(2)11-19(12-14(3)4)17(20)9-8-15-6-5-7-16(18)10-15/h5-10,13-14H,11-12H2,1-4H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9501 kcal/mol

Physical Properties
Molecular Weight: 293.838 g/mol	logS: -4.12663	SlogP: 4.4938	Reactive groups: 0

Topological Properties
Globularity: 0.188767	Sterimol/B1: 2.27049	Sterimol/B2: 3.87336	Sterimol/B3: 5.04455
Sterimol/B4: 8.95807	Sterimol/L: 13.0998

Surface and Volume Properties
Accessible surface: 549.07	Positive charged surface: 318.708	Negative charged surface: 230.362	Volume: 305.625
Hydrophobic surface: 464.147	Hydrophilic surface: 84.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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.