MMsINC Database Search


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MMsINC code: MMs03413562

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1cc(ccc1)C1NC(=O)NC(=C)C1C(OC\C=C/C)=O

InChI:

InChI=1/C16H17ClN2O3/c1-3-4-8-22-15(20)13-10(2)18-16(21)19-14(13)11-6-5-7-12(17)9-11/h3-7,9,13-14H,2,8H2,1H3,(H2,18,19,21)/b4-3-/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.818 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -3.80842	SlogP: 3.0386	Reactive groups: 1

Topological Properties
Globularity: 0.109997	Sterimol/B1: 3.44579	Sterimol/B2: 4.12963	Sterimol/B3: 4.20778
Sterimol/B4: 5.78643	Sterimol/L: 16.0732

Surface and Volume Properties
Accessible surface: 562.835	Positive charged surface: 300.167	Negative charged surface: 262.668	Volume: 293.375
Hydrophobic surface: 386.388	Hydrophilic surface: 176.447

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

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.