MMsINC Database Search


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MMsINC code: MMs02702109

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cccc(NC(=O)\C=C\c2occc2)c1N1CCOCC1

InChI:

InChI=1/C17H17ClN2O3/c18-14-4-1-5-15(17(14)20-8-11-22-12-9-20)19-16(21)7-6-13-3-2-10-23-13/h1-7,10H,8-9,11-12H2,(H,19,21)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.104 kcal/mol

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

Topological Properties
Globularity: 0.0560348	Sterimol/B1: 2.55823	Sterimol/B2: 3.31759	Sterimol/B3: 4.00975
Sterimol/B4: 8.33225	Sterimol/L: 16.5555

Surface and Volume Properties
Accessible surface: 572.06	Positive charged surface: 332.728	Negative charged surface: 239.331	Volume: 302.5
Hydrophobic surface: 507.841	Hydrophilic surface: 64.219

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.