MMsINC Database Search


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MMsINC code: MMs01280661

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄

SMILES:

Clc1ncccc1C(OCC(=O)c1cc(n(CC2OCCC2)c1C)C)=O

InChI:

InChI=1/C19H21ClN2O4/c1-12-9-16(13(2)22(12)10-14-5-4-8-25-14)17(23)11-26-19(24)15-6-3-7-21-18(15)20/h3,6-7,9,14H,4-5,8,10-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4266 kcal/mol

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

Topological Properties
Globularity: 0.0356319	Sterimol/B1: 2.36085	Sterimol/B2: 2.55983	Sterimol/B3: 4.93439
Sterimol/B4: 6.71866	Sterimol/L: 20.0024

Surface and Volume Properties
Accessible surface: 635.542	Positive charged surface: 402.238	Negative charged surface: 233.304	Volume: 350.875
Hydrophobic surface: 545.909	Hydrophilic surface: 89.633

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.