MMsINC Database Search


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MMsINC code: MMs00114536

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(NC(=O)c2ccccc2OCC)c(OC)cc1

InChI:

InChI=1/C16H16ClNO3/c1-3-21-14-7-5-4-6-12(14)16(19)18-13-10-11(17)8-9-15(13)20-2/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)=93.0004 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.51713	SlogP: 3.9996	Reactive groups: 0

Topological Properties
Globularity: 0.038435	Sterimol/B1: 2.64555	Sterimol/B2: 3.52279	Sterimol/B3: 3.90072
Sterimol/B4: 8.48047	Sterimol/L: 13.7809

Surface and Volume Properties
Accessible surface: 555.323	Positive charged surface: 337.628	Negative charged surface: 217.695	Volume: 283.875
Hydrophobic surface: 495.933	Hydrophilic surface: 59.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.