MMsINC Database Search


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MMsINC code: MMs01234344

Type: Neutral
Formula: C₁₇H₁₁Cl₂FO₃

SMILES:

ClC=1C(Oc2c(cc(Cl)c(OCc3ccccc3F)c2)C=1C)=O

InChI:

InChI=1/C17H11Cl2FO3/c1-9-11-6-12(18)15(7-14(11)23-17(21)16(9)19)22-8-10-4-2-3-5-13(10)20/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6635 kcal/mol

Physical Properties
Molecular Weight: 353.176 g/mol	logS: -6.46633	SlogP: 5.3222	Reactive groups: 0

Topological Properties
Globularity: 0.00545842	Sterimol/B1: 2.37451	Sterimol/B2: 2.51176	Sterimol/B3: 3.93872
Sterimol/B4: 6.44579	Sterimol/L: 17.3127

Surface and Volume Properties
Accessible surface: 539.523	Positive charged surface: 225.405	Negative charged surface: 314.118	Volume: 291.5
Hydrophobic surface: 473.506	Hydrophilic surface: 66.017

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.