MMsINC Database Search


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MMsINC code: MMs00078722

Type: Neutral
Formula: C₁₉H₁₄ClFO₃

SMILES:

Clc1cc2C3=C(CCC3)C(Oc2cc1OCc1ccc(F)cc1)=O

InChI:

InChI=1/C19H14ClFO3/c20-16-8-15-13-2-1-3-14(13)19(22)24-17(15)9-18(16)23-10-11-4-6-12(21)7-5-11/h4-9H,1-3,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1864 kcal/mol

Physical Properties
Molecular Weight: 344.769 g/mol	logS: -6.37908	SlogP: 5.181	Reactive groups: 0

Topological Properties
Globularity: 0.0399585	Sterimol/B1: 2.42248	Sterimol/B2: 4.75729	Sterimol/B3: 4.82951
Sterimol/B4: 5.49458	Sterimol/L: 18.0351

Surface and Volume Properties
Accessible surface: 566.42	Positive charged surface: 289.313	Negative charged surface: 277.107	Volume: 301.375
Hydrophobic surface: 501.622	Hydrophilic surface: 64.798

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.