MMsINC Database Search


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MMsINC code: MMs02702111

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(NC(=O)\C=C\c2occc2)c(N2CCOCC2)cc1

InChI:

InChI=1/C17H17ClN2O3/c18-13-3-5-16(20-7-10-22-11-8-20)15(12-13)19-17(21)6-4-14-2-1-9-23-14/h1-6,9,12H,7-8,10-11H2,(H,19,21)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.775 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.56544	SlogP: 3.4215	Reactive groups: 0

Topological Properties
Globularity: 0.0566943	Sterimol/B1: 3.57652	Sterimol/B2: 3.74781	Sterimol/B3: 4.06117
Sterimol/B4: 8.051	Sterimol/L: 15.4064

Surface and Volume Properties
Accessible surface: 580.958	Positive charged surface: 334.63	Negative charged surface: 246.328	Volume: 302.125
Hydrophobic surface: 516.142	Hydrophilic surface: 64.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.