MMsINC Database Search


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MMsINC code: MMs02584133

Type: Neutral
Formula: C₁₉H₁₅ClO₆

SMILES:

Clc1c(cc(OC2=COc3c(ccc(OCC(O)=O)c3)C2=O)cc1C)C

InChI:

InChI=1/C19H15ClO6/c1-10-5-13(6-11(2)18(10)20)26-16-8-25-15-7-12(24-9-17(21)22)3-4-14(15)19(16)23/h3-8H,9H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.905 kcal/mol

Physical Properties
Molecular Weight: 374.776 g/mol	logS: -5.40198	SlogP: 3.91574	Reactive groups: 1

Topological Properties
Globularity: 0.061927	Sterimol/B1: 2.10909	Sterimol/B2: 3.71585	Sterimol/B3: 4.42037
Sterimol/B4: 6.67608	Sterimol/L: 19.6612

Surface and Volume Properties
Accessible surface: 605.785	Positive charged surface: 314.984	Negative charged surface: 290.8	Volume: 322.5
Hydrophobic surface: 455.266	Hydrophilic surface: 150.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02584134
OTAVA-ZINC04426139