MMsINC Database Search


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MMsINC code: MMs00739423

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(OCC(=O)Nc2ccccc2CC)ccc1

InChI:

InChI=1/C16H16ClNO2/c1-2-12-6-3-4-9-15(12)18-16(19)11-20-14-8-5-7-13(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)=76.8822 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.84167	SlogP: 3.91987	Reactive groups: 0

Topological Properties
Globularity: 0.022276	Sterimol/B1: 2.23249	Sterimol/B2: 2.524	Sterimol/B3: 3.45735
Sterimol/B4: 7.49611	Sterimol/L: 16.1069

Surface and Volume Properties
Accessible surface: 542.404	Positive charged surface: 286.244	Negative charged surface: 256.16	Volume: 278.375
Hydrophobic surface: 480.597	Hydrophilic surface: 61.807

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.