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MMsINC code: MMs03439491

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

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

InChI:

InChI=1/C13H16ClNO/c1-10(2)9-15-13(16)8-5-11-3-6-12(14)7-4-11/h3-8,10H,9H2,1-2H3,(H,15,16)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6523 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.50187	SlogP: 3.1254	Reactive groups: 0

Topological Properties
Globularity: 0.0215222	Sterimol/B1: 2.42017	Sterimol/B2: 2.73635	Sterimol/B3: 3.58027
Sterimol/B4: 5.16189	Sterimol/L: 17.0204

Surface and Volume Properties
Accessible surface: 494.898	Positive charged surface: 263.494	Negative charged surface: 231.404	Volume: 238.25
Hydrophobic surface: 407.748	Hydrophilic surface: 87.15

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.