MMsINC Database Search


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MMsINC code: MMs01844121

Type: Neutral
Formula: C₁₃H₈FNO₂

SMILES:

Fc1cc(ccc1)-c1oc2c(n1)cc(O)cc2

InChI:

InChI=1/C13H8FNO2/c14-9-3-1-2-8(6-9)13-15-11-7-10(16)4-5-12(11)17-13/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1067 kcal/mol

Physical Properties
Molecular Weight: 229.21 g/mol	logS: -4.63358	SlogP: 3.3395	Reactive groups: 0

Topological Properties
Globularity: 0.00208283	Sterimol/B1: 2.097	Sterimol/B2: 2.26509	Sterimol/B3: 2.98229
Sterimol/B4: 5.08458	Sterimol/L: 14.2657

Surface and Volume Properties
Accessible surface: 424.102	Positive charged surface: 224.101	Negative charged surface: 200.001	Volume: 202.375
Hydrophobic surface: 335.821	Hydrophilic surface: 88.281

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

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Ions/Tautomers related molecules: no related molecules available.