MMsINC Database Search


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MMsINC code: MMs02356643

Type: Neutral
Formula: C₁₆H₂₃ClO₃

SMILES:

ClC(C(O)C(OCCCCCC)=O)(C)c1ccccc1

InChI:

InChI=1/C16H23ClO3/c1-3-4-5-9-12-20-15(19)14(18)16(2,17)13-10-7-6-8-11-13/h6-8,10-11,14,18H,3-5,9,12H2,1-2H3/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3289 kcal/mol

Physical Properties
Molecular Weight: 298.81 g/mol	logS: -4.7312	SlogP: 3.9365	Reactive groups: 1

Topological Properties
Globularity: 0.0423052	Sterimol/B1: 3.17904	Sterimol/B2: 3.48117	Sterimol/B3: 3.92724
Sterimol/B4: 4.97381	Sterimol/L: 19.1359

Surface and Volume Properties
Accessible surface: 566.382	Positive charged surface: 359.284	Negative charged surface: 207.098	Volume: 297.75
Hydrophobic surface: 425.616	Hydrophilic surface: 140.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.