MMsINC Database Search


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MMsINC code: MMs01474958

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(C(OCC(=O)Nc2ccccc2OC)=O)c(OC)cc1

InChI:

InChI=1/C17H16ClNO5/c1-22-14-8-7-11(18)9-12(14)17(21)24-10-16(20)19-13-5-3-4-6-15(13)23-2/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.387 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.59809	SlogP: 3.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0143432	Sterimol/B1: 2.35305	Sterimol/B2: 2.55841	Sterimol/B3: 3.46941
Sterimol/B4: 8.30336	Sterimol/L: 16.8794

Surface and Volume Properties
Accessible surface: 610.228	Positive charged surface: 385.36	Negative charged surface: 224.867	Volume: 311
Hydrophobic surface: 525.166	Hydrophilic surface: 85.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.