MMsINC Database Search


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MMsINC code: MMs01367734

Type: Neutral
Formula: C₁₆H₁₉Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1CC(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C16H19Cl2NO3/c17-13-7-4-8-14(18)12(13)9-16(21)22-10-15(20)19-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7266 kcal/mol

Physical Properties
Molecular Weight: 344.238 g/mol	logS: -4.94037	SlogP: 3.52797	Reactive groups: 1

Topological Properties
Globularity: 0.035252	Sterimol/B1: 2.4352	Sterimol/B2: 4.18663	Sterimol/B3: 4.2945
Sterimol/B4: 4.95202	Sterimol/L: 18.7405

Surface and Volume Properties
Accessible surface: 593.98	Positive charged surface: 340.091	Negative charged surface: 253.889	Volume: 307
Hydrophobic surface: 518.151	Hydrophilic surface: 75.829

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.