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MMsINC code: MMs03148829

Type: Neutral
Formula: C₂₀H₁₅ClO₆

SMILES:

Clc1cc(cc(OCC)c1OCC(O)=O)C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C20H15ClO6/c1-2-26-16-9-11(8-15(21)20(16)27-10-17(22)23)7-14-18(24)12-5-3-4-6-13(12)19(14)25/h3-9H,2,10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.914 kcal/mol

Physical Properties
Molecular Weight: 386.787 g/mol	logS: -5.58495	SlogP: 3.6647	Reactive groups: 1

Topological Properties
Globularity: 0.0442987	Sterimol/B1: 2.49171	Sterimol/B2: 2.57429	Sterimol/B3: 4.53363
Sterimol/B4: 8.54468	Sterimol/L: 18.0626

Surface and Volume Properties
Accessible surface: 624.396	Positive charged surface: 338.891	Negative charged surface: 285.505	Volume: 336.375
Hydrophobic surface: 427.363	Hydrophilic surface: 197.033

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

MMs03148830
PUBCHEM-ZINC04660197