MMsINC Database Search


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MMsINC code: MMs00488794

Type: Neutral
Formula: C₁₅H₁₄ClNO₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2OC)cc1

InChI:

InChI=1/C15H14ClNO3/c1-19-14-5-3-2-4-13(14)17-15(18)10-20-12-8-6-11(16)7-9-12/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8235 kcal/mol

Physical Properties
Molecular Weight: 291.734 g/mol	logS: -4.21636	SlogP: 3.3661	Reactive groups: 0

Topological Properties
Globularity: 0.0131055	Sterimol/B1: 2.38972	Sterimol/B2: 2.5472	Sterimol/B3: 3.02038
Sterimol/B4: 7.36383	Sterimol/L: 17.2816

Surface and Volume Properties
Accessible surface: 536.681	Positive charged surface: 308.121	Negative charged surface: 228.56	Volume: 268.625
Hydrophobic surface: 480.389	Hydrophilic surface: 56.292

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.