MMsINC Database Search


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MMsINC code: MMs01637539

Type: Neutral
Formula: C₁₁H₁₂ClNO₃

SMILES:

ClCCC(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C11H12ClNO3/c12-4-3-11(14)13-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7H,3-6H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1269 kcal/mol

Physical Properties
Molecular Weight: 241.674 g/mol	logS: -2.48377	SlogP: 2.0252	Reactive groups: 1

Topological Properties
Globularity: 0.0314192	Sterimol/B1: 2.41793	Sterimol/B2: 3.06546	Sterimol/B3: 3.46238
Sterimol/B4: 4.78596	Sterimol/L: 15.7826

Surface and Volume Properties
Accessible surface: 451.963	Positive charged surface: 288.561	Negative charged surface: 163.402	Volume: 212.25
Hydrophobic surface: 316.993	Hydrophilic surface: 134.97

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.