MMsINC Database Search


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MMsINC code: MMs03149670

Type: Neutral
Formula: C₂₁H₁₁ClO₅

SMILES:

Clc1cc(ccc1C(O)=O)-c1oc(cc1)C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H11ClO5/c22-17-9-11(5-7-15(17)21(25)26)18-8-6-12(27-18)10-16-19(23)13-3-1-2-4-14(13)20(16)24/h1-10H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.997 kcal/mol

Physical Properties
Molecular Weight: 378.767 g/mol	logS: -7.27729	SlogP: 4.7608	Reactive groups: 1

Topological Properties
Globularity: 0.00151154	Sterimol/B1: 2.2162	Sterimol/B2: 2.38938	Sterimol/B3: 3.31015
Sterimol/B4: 8.20226	Sterimol/L: 16.9928

Surface and Volume Properties
Accessible surface: 587.491	Positive charged surface: 285.37	Negative charged surface: 302.121	Volume: 323.875
Hydrophobic surface: 437.138	Hydrophilic surface: 150.353

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

MMs03149671
PUBCHEM-ZINC04664162