MMsINC Database Search


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MMsINC code: MMs00454512

Type: Neutral
Formula: C₁₅H₉FO₃

SMILES:

FC=1C(Oc2c(cccc2)C=1Oc1ccccc1)=O

InChI:

InChI=1/C15H9FO3/c16-13-14(18-10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-15(13)17/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0206 kcal/mol

Physical Properties
Molecular Weight: 256.232 g/mol	logS: -4.97898	SlogP: 3.4316	Reactive groups: 0

Topological Properties
Globularity: 0.140732	Sterimol/B1: 3.0627	Sterimol/B2: 4.07178	Sterimol/B3: 4.47432
Sterimol/B4: 5.98815	Sterimol/L: 12.2399

Surface and Volume Properties
Accessible surface: 439.6	Positive charged surface: 213.368	Negative charged surface: 226.232	Volume: 224.5
Hydrophobic surface: 374.678	Hydrophilic surface: 64.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.