MMsINC Database Search


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MMsINC code: MMs00592087

Type: Neutral
Formula: C₁₆H₁₅ClO₃

SMILES:

Clc1ccccc1COC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H15ClO3/c1-2-19-14-9-7-12(8-10-14)16(18)20-11-13-5-3-4-6-15(13)17/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5786 kcal/mol

Physical Properties
Molecular Weight: 290.746 g/mol	logS: -4.64639	SlogP: 4.3621	Reactive groups: 0

Topological Properties
Globularity: 0.00725403	Sterimol/B1: 2.37534	Sterimol/B2: 2.37832	Sterimol/B3: 3.36498
Sterimol/B4: 6.2514	Sterimol/L: 17.205

Surface and Volume Properties
Accessible surface: 541.613	Positive charged surface: 282.357	Negative charged surface: 259.256	Volume: 275.5
Hydrophobic surface: 469.888	Hydrophilic surface: 71.725

Pharmacophoric Properties
Hydrogen bond donors: 0	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.