MMsINC Database Search


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MMsINC code: MMs03129434

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1cc(\C=N/C(Cc2c3c([nH]c2)cccc3)C(OC)=O)c(O)cc1

InChI:

InChI=1/C19H17ClN2O3/c1-25-19(24)17(22-11-13-8-14(20)6-7-18(13)23)9-12-10-21-16-5-3-2-4-15(12)16/h2-8,10-11,17,21,23H,9H2,1H3/b22-11-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7391 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.38554	SlogP: 3.73007	Reactive groups: 0

Topological Properties
Globularity: 0.287607	Sterimol/B1: 2.4017	Sterimol/B2: 2.55148	Sterimol/B3: 6.59295
Sterimol/B4: 8.28857	Sterimol/L: 12.7016

Surface and Volume Properties
Accessible surface: 564.511	Positive charged surface: 346.047	Negative charged surface: 215.68	Volume: 327.75
Hydrophobic surface: 444.025	Hydrophilic surface: 120.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.