MMsINC Database Search


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MMsINC code: MMs00139356

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₃

SMILES:

Clc1cccc(NC(=O)c2occc2)c1N1CCOCC1

InChI:

InChI=1/C15H15ClN2O3/c16-11-3-1-4-12(14(11)18-6-9-20-10-7-18)17-15(19)13-5-2-8-21-13/h1-5,8H,6-7,9-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.791 kcal/mol

Physical Properties
Molecular Weight: 306.749 g/mol	logS: -4.05962	SlogP: 3.0219	Reactive groups: 0

Topological Properties
Globularity: 0.0980745	Sterimol/B1: 2.54631	Sterimol/B2: 3.36583	Sterimol/B3: 3.92835
Sterimol/B4: 8.16309	Sterimol/L: 14.0624

Surface and Volume Properties
Accessible surface: 518.583	Positive charged surface: 306.348	Negative charged surface: 212.234	Volume: 271.75
Hydrophobic surface: 452.715	Hydrophilic surface: 65.868

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.