MMsINC Database Search


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MMsINC code: MMs01280662

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1807 kcal/mol

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

Topological Properties
Globularity: 0.0363243	Sterimol/B1: 2.39396	Sterimol/B2: 3.8217	Sterimol/B3: 3.95931
Sterimol/B4: 7.75901	Sterimol/L: 19.353

Surface and Volume Properties
Accessible surface: 638.863	Positive charged surface: 407.62	Negative charged surface: 231.243	Volume: 348.5
Hydrophobic surface: 550.066	Hydrophilic surface: 88.797

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.