MMsINC Database Search


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MMsINC code: MMs00142657

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CCC)ccc1

InChI:

InChI=1/C19H17ClN2O3/c1-2-10-22-15-9-4-3-8-14(15)17(23)16(19(22)25)18(24)21-13-7-5-6-12(20)11-13/h3-9,11,23H,2,10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3067 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -5.05257	SlogP: 4.0044	Reactive groups: 0

Topological Properties
Globularity: 0.0200047	Sterimol/B1: 2.41931	Sterimol/B2: 2.42674	Sterimol/B3: 3.06003
Sterimol/B4: 9.09085	Sterimol/L: 16.1915

Surface and Volume Properties
Accessible surface: 582.524	Positive charged surface: 307.589	Negative charged surface: 274.935	Volume: 322.625
Hydrophobic surface: 470.9	Hydrophilic surface: 111.624

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.