MMsINC Database Search


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MMsINC code: MMs00608043

Type: Neutral
Formula: C₁₆H₁₆ClNO

SMILES:

Clc1cc(ccc1C)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H16ClNO/c1-11-8-9-14(10-15(11)17)16(19)18-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4586 kcal/mol

Physical Properties
Molecular Weight: 273.763 g/mol	logS: -4.52088	SlogP: 4.23492	Reactive groups: 0

Topological Properties
Globularity: 0.056562	Sterimol/B1: 3.13884	Sterimol/B2: 3.83348	Sterimol/B3: 3.84703
Sterimol/B4: 5.32851	Sterimol/L: 15.1702

Surface and Volume Properties
Accessible surface: 517.04	Positive charged surface: 257.597	Negative charged surface: 259.443	Volume: 266.5
Hydrophobic surface: 464.054	Hydrophilic surface: 52.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.