MMsINC Database Search


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MMsINC code: MMs01581432

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(NC(=O)CCC(=O)c2ccc(OCC)cc2)ccc1OC

InChI:

InChI=1/C19H20ClNO4/c1-3-25-15-7-4-13(5-8-15)17(22)9-11-19(23)21-14-6-10-18(24-2)16(20)12-14/h4-8,10,12H,3,9,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3913 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.61232	SlogP: 4.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0117774	Sterimol/B1: 2.60131	Sterimol/B2: 2.91013	Sterimol/B3: 3.37
Sterimol/B4: 7.14724	Sterimol/L: 20.4099

Surface and Volume Properties
Accessible surface: 656.931	Positive charged surface: 409.327	Negative charged surface: 247.604	Volume: 336.875
Hydrophobic surface: 545.605	Hydrophilic surface: 111.326

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.