MMsINC Database Search


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MMsINC code: MMs01461247

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄

SMILES:

Clc1ncc(cc1)C(OCC(=O)c1cc(n(CC2OCCC2)c1C)C)=O

InChI:

InChI=1/C19H21ClN2O4/c1-12-8-16(13(2)22(12)10-15-4-3-7-25-15)17(23)11-26-19(24)14-5-6-18(20)21-9-14/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6855 kcal/mol

Physical Properties
Molecular Weight: 376.84 g/mol	logS: -3.3123	SlogP: 3.63844	Reactive groups: 0

Topological Properties
Globularity: 0.0349806	Sterimol/B1: 2.38901	Sterimol/B2: 3.87965	Sterimol/B3: 3.92788
Sterimol/B4: 7.75868	Sterimol/L: 20.3324

Surface and Volume Properties
Accessible surface: 647.265	Positive charged surface: 398.117	Negative charged surface: 249.148	Volume: 349.875
Hydrophobic surface: 547.087	Hydrophilic surface: 100.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.