MMsINC Database Search


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MMsINC code: MMs01485531

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccc(cc2)C)C)cc1

InChI:

InChI=1/C16H16ClNO2/c1-11-3-7-14(8-4-11)18-16(19)12(2)20-15-9-5-13(17)6-10-15/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)=82.9599 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.96711	SlogP: 4.05442	Reactive groups: 0

Topological Properties
Globularity: 0.0456789	Sterimol/B1: 2.83743	Sterimol/B2: 3.5049	Sterimol/B3: 4.33875
Sterimol/B4: 4.3459	Sterimol/L: 18.3904

Surface and Volume Properties
Accessible surface: 542.994	Positive charged surface: 277.53	Negative charged surface: 265.465	Volume: 278.125
Hydrophobic surface: 479.843	Hydrophilic surface: 63.151

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.