MMsINC Database Search


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MMsINC code: MMs02697324

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C16H16ClNO2/c1-3-11-6-4-5-7-14(11)18-16(19)12-8-9-15(20-2)13(17)10-12/h4-10H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1727 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.81523	SlogP: 4.16327	Reactive groups: 0

Topological Properties
Globularity: 0.0243144	Sterimol/B1: 2.21638	Sterimol/B2: 2.50331	Sterimol/B3: 3.44659
Sterimol/B4: 7.39862	Sterimol/L: 16.2184

Surface and Volume Properties
Accessible surface: 526.841	Positive charged surface: 298.948	Negative charged surface: 227.893	Volume: 275.875
Hydrophobic surface: 472.03	Hydrophilic surface: 54.811

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