MMsINC Database Search


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MMsINC code: MMs03493595

Type: Neutral
Formula: C₁₇H₁₃ClO₇

SMILES:

ClC1C2c3c4OC(=O)C5=C(c4c(OC)cc3OC2OC1O)CCC5=O

InChI:

InChI=1/C17H13ClO7/c1-22-7-4-8-11(12-13(18)16(21)25-17(12)23-8)14-10(7)5-2-3-6(19)9(5)15(20)24-14/h4,12-13,16-17,21H,2-3H2,1H3/t12-,13-,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.773 kcal/mol

Physical Properties
Molecular Weight: 364.737 g/mol	logS: -3.80908	SlogP: 1.9087	Reactive groups: 1

Topological Properties
Globularity: 0.0415467	Sterimol/B1: 1.969	Sterimol/B2: 3.16334	Sterimol/B3: 3.16896
Sterimol/B4: 9.22519	Sterimol/L: 14.7696

Surface and Volume Properties
Accessible surface: 531.845	Positive charged surface: 333.98	Negative charged surface: 197.865	Volume: 291.625
Hydrophobic surface: 290.391	Hydrophilic surface: 241.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.