MMsINC Database Search


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MMsINC code: MMs00488221

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0549 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.80037	SlogP: 3.97434	Reactive groups: 0

Topological Properties
Globularity: 0.0157929	Sterimol/B1: 2.5088	Sterimol/B2: 2.90525	Sterimol/B3: 2.95974
Sterimol/B4: 5.69553	Sterimol/L: 18.6373

Surface and Volume Properties
Accessible surface: 553.313	Positive charged surface: 289.469	Negative charged surface: 263.844	Volume: 277.125
Hydrophobic surface: 505.344	Hydrophilic surface: 47.969

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.