MMsINC Database Search


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MMsINC code: MMs01556039

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C16H15ClN2O4/c1-9-14(16(21)22-8-13(20)18-10-6-7-10)15(19-23-9)11-4-2-3-5-12(11)17/h2-5,10H,6-8H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8319 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -4.58077	SlogP: 2.73882	Reactive groups: 0

Topological Properties
Globularity: 0.092839	Sterimol/B1: 2.26366	Sterimol/B2: 3.86168	Sterimol/B3: 4.64601
Sterimol/B4: 10.269	Sterimol/L: 14.3321

Surface and Volume Properties
Accessible surface: 594.088	Positive charged surface: 305.284	Negative charged surface: 288.804	Volume: 298.375
Hydrophobic surface: 450.931	Hydrophilic surface: 143.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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.