MMsINC Database Search


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MMsINC code: MMs02685368

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C16H16ClNO3/c1-3-21-14-9-8-11(10-12(14)17)16(19)18-13-6-4-5-7-15(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)=91.9372 kcal/mol

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

Topological Properties
Globularity: 0.0165035	Sterimol/B1: 2.79274	Sterimol/B2: 3.31711	Sterimol/B3: 4.70099
Sterimol/B4: 5.20161	Sterimol/L: 17.4462

Surface and Volume Properties
Accessible surface: 553.258	Positive charged surface: 332.525	Negative charged surface: 220.733	Volume: 283.875
Hydrophobic surface: 489.163	Hydrophilic surface: 64.095

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.