MMsINC Database Search


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MMsINC code: MMs03881301

Type: Neutral
Formula: C₁₅H₁₀FNO

SMILES:

Fc1cc(ccc1)-c1cc2c([nH]cc2C=O)cc1

InChI:

InChI=1/C15H10FNO/c16-13-3-1-2-10(6-13)11-4-5-15-14(7-11)12(9-18)8-17-15/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1823 kcal/mol

Physical Properties
Molecular Weight: 239.249 g/mol	logS: -4.40225	SlogP: 3.7865	Reactive groups: 1

Topological Properties
Globularity: 4.78907e-07	Sterimol/B1: 2.09771	Sterimol/B2: 2.10256	Sterimol/B3: 3.96291
Sterimol/B4: 5.31026	Sterimol/L: 13.7845

Surface and Volume Properties
Accessible surface: 443.756	Positive charged surface: 200.731	Negative charged surface: 225.867	Volume: 223.125
Hydrophobic surface: 329.478	Hydrophilic surface: 114.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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.