MMsINC Database Search


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MMsINC code: MMs02280772

Type: Neutral
Formula: C₁₆H₁₇ClO₆

SMILES:

ClC1=C(OCCOCCCC)C(=O)c2c(C1=O)c(O)ccc2O

InChI:

InChI=1/C16H17ClO6/c1-2-3-6-22-7-8-23-16-13(17)14(20)11-9(18)4-5-10(19)12(11)15(16)21/h4-5,18-19H,2-3,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2432 kcal/mol

Physical Properties
Molecular Weight: 340.759 g/mol	logS: -4.02954	SlogP: 2.8694	Reactive groups: 1

Topological Properties
Globularity: 0.0430252	Sterimol/B1: 2.48667	Sterimol/B2: 3.3742	Sterimol/B3: 4.73498
Sterimol/B4: 6.77616	Sterimol/L: 18.2072

Surface and Volume Properties
Accessible surface: 588.604	Positive charged surface: 381.951	Negative charged surface: 206.653	Volume: 299
Hydrophobic surface: 411.729	Hydrophilic surface: 176.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.