MMsINC Database Search


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MMsINC code: MMs00407061

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccc(OCC(O)Cn2c3c(nc2C(O)C)cccc3)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-12(22)18-20-16-4-2-3-5-17(16)21(18)10-14(23)11-24-15-8-6-13(19)7-9-15/h2-9,12,14,22-23H,10-11H2,1H3/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9527 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.00511	SlogP: 3.5448	Reactive groups: 0

Topological Properties
Globularity: 0.0713102	Sterimol/B1: 2.46537	Sterimol/B2: 3.20244	Sterimol/B3: 4.4396
Sterimol/B4: 8.83453	Sterimol/L: 18.0257

Surface and Volume Properties
Accessible surface: 595.614	Positive charged surface: 315.914	Negative charged surface: 279.7	Volume: 321.25
Hydrophobic surface: 471.535	Hydrophilic surface: 124.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.