MMsINC Database Search


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MMsINC code: MMs02864342

Type: Neutral
Formula: C₁₅H₂₁ClO₃

SMILES:

Clc1ccccc1OCC(OC(=O)CCCCC)C

InChI:

InChI=1/C15H21ClO3/c1-3-4-5-10-15(17)19-12(2)11-18-14-9-7-6-8-13(14)16/h6-9,12H,3-5,10-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2838 kcal/mol

Physical Properties
Molecular Weight: 284.783 g/mol	logS: -4.65972	SlogP: 4.2308	Reactive groups: 1

Topological Properties
Globularity: 0.0535529	Sterimol/B1: 2.57365	Sterimol/B2: 3.70011	Sterimol/B3: 4.79793
Sterimol/B4: 5.94977	Sterimol/L: 18.6166

Surface and Volume Properties
Accessible surface: 566.863	Positive charged surface: 355.597	Negative charged surface: 211.266	Volume: 281.25
Hydrophobic surface: 494.146	Hydrophilic surface: 72.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.