MMsINC Database Search


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MMsINC code: MMs02625077

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄

SMILES:

Clc1cccc(Nc2ncccc2C(OCC(O)CO)=O)c1C

InChI:

InChI=1/C16H17ClN2O4/c1-10-13(17)5-2-6-14(10)19-15-12(4-3-7-18-15)16(22)23-9-11(21)8-20/h2-7,11,20-21H,8-9H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.827 kcal/mol

Physical Properties
Molecular Weight: 336.775 g/mol	logS: -2.92973	SlogP: 2.29702	Reactive groups: 0

Topological Properties
Globularity: 0.0246059	Sterimol/B1: 2.72347	Sterimol/B2: 2.8372	Sterimol/B3: 3.17756
Sterimol/B4: 9.00868	Sterimol/L: 17.3319

Surface and Volume Properties
Accessible surface: 581.557	Positive charged surface: 361.149	Negative charged surface: 220.408	Volume: 302.25
Hydrophobic surface: 446.03	Hydrophilic surface: 135.527

Pharmacophoric Properties
Hydrogen bond donors: 3	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.