MMsINC Database Search


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MMsINC code: MMs00645118

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C16H16ClNO2/c1-3-11-4-7-13(8-5-11)18-16(19)12-6-9-15(20-2)14(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)=78.1019 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -5.12868	SlogP: 4.16327	Reactive groups: 0

Topological Properties
Globularity: 0.0203012	Sterimol/B1: 2.36018	Sterimol/B2: 2.75906	Sterimol/B3: 3.76628
Sterimol/B4: 5.90861	Sterimol/L: 18.3713

Surface and Volume Properties
Accessible surface: 533.476	Positive charged surface: 310.707	Negative charged surface: 222.769	Volume: 275.25
Hydrophobic surface: 467.933	Hydrophilic surface: 65.543

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.