MMsINC Database Search


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MMsINC code: MMs03503152

Type: Neutral
Formula: C₁₆H₁₅ClO₆

SMILES:

Clc1c2OC3(C(CC(=O)C=C3OC)C)C(=O)c2c(OC)cc1O

InChI:

InChI=1/C16H15ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-10(21-2)6-9(19)13(17)14(12)23-16/h5-7,19H,4H2,1-3H3/t7-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.997 kcal/mol

Physical Properties
Molecular Weight: 338.743 g/mol	logS: -3.66961	SlogP: 2.5073	Reactive groups: 1

Topological Properties
Globularity: 0.248373	Sterimol/B1: 2.36321	Sterimol/B2: 3.83856	Sterimol/B3: 6.09804
Sterimol/B4: 6.80781	Sterimol/L: 13.1208

Surface and Volume Properties
Accessible surface: 530.114	Positive charged surface: 335.975	Negative charged surface: 194.139	Volume: 286.75
Hydrophobic surface: 389.828	Hydrophilic surface: 140.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.