MMsINC Database Search


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MMsINC code: MMs00720559

Type: Neutral
Formula: C₁₂H₁₆ClNO₃

SMILES:

Clc1ccc(OCC(=O)NCCOC)cc1C

InChI:

InChI=1/C12H16ClNO3/c1-9-7-10(3-4-11(9)13)17-8-12(15)14-5-6-16-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6237 kcal/mol

Physical Properties
Molecular Weight: 257.717 g/mol	logS: -2.64523	SlogP: 1.78982	Reactive groups: 0

Topological Properties
Globularity: 0.0185152	Sterimol/B1: 2.67697	Sterimol/B2: 3.01198	Sterimol/B3: 3.1022
Sterimol/B4: 5.34872	Sterimol/L: 16.9132

Surface and Volume Properties
Accessible surface: 513.495	Positive charged surface: 340.233	Negative charged surface: 173.262	Volume: 240.875
Hydrophobic surface: 449.081	Hydrophilic surface: 64.414

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.