MMsINC Database Search


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MMsINC code: MMs00157493

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCC1OCCC1

InChI:

InChI=1/C16H16Cl2N2O3/c1-9-13(16(21)19-8-10-4-3-7-22-10)15(20-23-9)14-11(17)5-2-6-12(14)18/h2,5-6,10H,3-4,7-8H2,1H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3131 kcal/mol

Physical Properties
Molecular Weight: 355.221 g/mol	logS: -5.04953	SlogP: 3.86562	Reactive groups: 0

Topological Properties
Globularity: 0.145743	Sterimol/B1: 2.39589	Sterimol/B2: 4.47968	Sterimol/B3: 5.01214
Sterimol/B4: 9.82825	Sterimol/L: 13.1607

Surface and Volume Properties
Accessible surface: 576.958	Positive charged surface: 312.938	Negative charged surface: 264.02	Volume: 305.625
Hydrophobic surface: 523.99	Hydrophilic surface: 52.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.