MMsINC Database Search


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MMsINC code: MMs01075919

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(OC(C(=O)Nc2ccccc2C)C)ccc1

InChI:

InChI=1/C16H16ClNO2/c1-11-6-3-4-9-15(11)18-16(19)12(2)20-14-8-5-7-13(17)10-14/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)=87.0289 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.65366	SlogP: 4.05442	Reactive groups: 0

Topological Properties
Globularity: 0.0520763	Sterimol/B1: 2.36036	Sterimol/B2: 2.72657	Sterimol/B3: 4.39114
Sterimol/B4: 6.72134	Sterimol/L: 16.0898

Surface and Volume Properties
Accessible surface: 537.738	Positive charged surface: 271.579	Negative charged surface: 266.159	Volume: 275.375
Hydrophobic surface: 484.118	Hydrophilic surface: 53.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.