MMsINC Database Search


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MMsINC code: MMs00607606

Type: Neutral
Formula: C₁₆H₂₂ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NC(C(C)C)C(C)C

InChI:

InChI=1/C16H22ClNO/c1-11(2)16(12(3)4)18-15(19)10-7-13-5-8-14(17)9-6-13/h5-12,16H,1-4H3,(H,18,19)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1705 kcal/mol

Physical Properties
Molecular Weight: 279.811 g/mol	logS: -4.23262	SlogP: 4.15	Reactive groups: 0

Topological Properties
Globularity: 0.0851168	Sterimol/B1: 2.73214	Sterimol/B2: 3.91548	Sterimol/B3: 4.45616
Sterimol/B4: 5.67097	Sterimol/L: 16.9243

Surface and Volume Properties
Accessible surface: 541.025	Positive charged surface: 295.385	Negative charged surface: 245.64	Volume: 291.125
Hydrophobic surface: 443.336	Hydrophilic surface: 97.689

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.