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MMsINC code: MMs03504840

Type: Neutral
Formula: C₁₈H₁₃Cl₂FO₄

SMILES:

Clc1c(OCC(O)=O)cc2c(C(=O)C(C2)(C)c2ccc(F)cc2)c1Cl

InChI:

InChI=1/C18H13Cl2FO4/c1-18(10-2-4-11(21)5-3-10)7-9-6-12(25-8-13(22)23)15(19)16(20)14(9)17(18)24/h2-6H,7-8H2,1H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7858 kcal/mol

Physical Properties
Molecular Weight: 383.202 g/mol	logS: -5.58914	SlogP: 4.29257	Reactive groups: 0

Topological Properties
Globularity: 0.130793	Sterimol/B1: 2.22318	Sterimol/B2: 4.12574	Sterimol/B3: 5.45573
Sterimol/B4: 6.28397	Sterimol/L: 16.2832

Surface and Volume Properties
Accessible surface: 578.72	Positive charged surface: 260.954	Negative charged surface: 317.766	Volume: 310.625
Hydrophobic surface: 431.756	Hydrophilic surface: 146.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03504841
PUBCHEM-ZINC06032157