MMsINC Database Search


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MMsINC code: MMs00585423

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

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

InChI:

InChI=1/C13H16ClNO/c1-13(2,3)15-12(16)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3,(H,15,16)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.282 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.75275	SlogP: 3.2679	Reactive groups: 0

Topological Properties
Globularity: 0.124231	Sterimol/B1: 2.53812	Sterimol/B2: 3.70225	Sterimol/B3: 4.43366
Sterimol/B4: 5.98296	Sterimol/L: 12.6685

Surface and Volume Properties
Accessible surface: 458.356	Positive charged surface: 251.936	Negative charged surface: 206.419	Volume: 234.5
Hydrophobic surface: 387.77	Hydrophilic surface: 70.586

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.