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MMsINC code: MMs01864858

Type: Neutral
Formula: C₁₇H₁₀ClFO₅

SMILES:

Clc1cccc(F)c1\C=C/1\Oc2c(ccc(OCC(O)=O)c2)C\1=O

InChI:

InChI=1/C17H10ClFO5/c18-12-2-1-3-13(19)11(12)7-15-17(22)10-5-4-9(6-14(10)24-15)23-8-16(20)21/h1-7H,8H2,(H,20,21)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.764 kcal/mol

Physical Properties
Molecular Weight: 348.713 g/mol	logS: -5.62398	SlogP: 3.5587	Reactive groups: 1

Topological Properties
Globularity: 0.0220149	Sterimol/B1: 2.77968	Sterimol/B2: 2.82682	Sterimol/B3: 4.14043
Sterimol/B4: 5.11455	Sterimol/L: 18.3152

Surface and Volume Properties
Accessible surface: 535.989	Positive charged surface: 269.33	Negative charged surface: 266.66	Volume: 282.125
Hydrophobic surface: 405.64	Hydrophilic surface: 130.349

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

MMs01864859
IBS-ZINC02439494