MMsINC Database Search


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MMsINC code: MMs00078973

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)CC)ccc1

InChI:

InChI=1/C16H16ClNO2/c1-2-12-6-8-15(9-7-12)20-11-16(19)18-14-5-3-4-13(17)10-14/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1674 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -5.15512	SlogP: 3.91987	Reactive groups: 0

Topological Properties
Globularity: 0.0201052	Sterimol/B1: 2.26657	Sterimol/B2: 3.56075	Sterimol/B3: 3.7698
Sterimol/B4: 4.67675	Sterimol/L: 18.6573

Surface and Volume Properties
Accessible surface: 553.784	Positive charged surface: 300.179	Negative charged surface: 253.605	Volume: 277.875
Hydrophobic surface: 475.188	Hydrophilic surface: 78.596

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.