MMsINC Database Search


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MMsINC code: MMs00082437

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1c(cc(OCC(=O)NNC(=O)c2ccccc2)cc1C)C

InChI:

InChI=1/C17H17ClN2O3/c1-11-8-14(9-12(2)16(11)18)23-10-15(21)19-20-17(22)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3072 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.71545	SlogP: 2.79684	Reactive groups: 0

Topological Properties
Globularity: 0.00437117	Sterimol/B1: 2.36446	Sterimol/B2: 2.51126	Sterimol/B3: 2.51203
Sterimol/B4: 6.93766	Sterimol/L: 19.9256

Surface and Volume Properties
Accessible surface: 596.728	Positive charged surface: 316.986	Negative charged surface: 279.743	Volume: 309.125
Hydrophobic surface: 482.409	Hydrophilic surface: 114.319

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.