MMsINC Database Search


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MMsINC code: MMs00564928

Type: Neutral
Formula: C₁₈H₁₃F₂NO

SMILES:

Fc1ccc(cc1)C(O)(c1ccc(F)cc1)c1ccncc1

InChI:

InChI=1/C18H13F2NO/c19-16-5-1-13(2-6-16)18(22,15-9-11-21-12-10-15)14-3-7-17(20)8-4-14/h1-12,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7163 kcal/mol

Physical Properties
Molecular Weight: 297.304 g/mol	logS: -4.02352	SlogP: 3.9555	Reactive groups: 0

Topological Properties
Globularity: 0.395711	Sterimol/B1: 2.99568	Sterimol/B2: 3.30592	Sterimol/B3: 4.94194
Sterimol/B4: 7.22979	Sterimol/L: 12.1714

Surface and Volume Properties
Accessible surface: 492.089	Positive charged surface: 273.823	Negative charged surface: 218.266	Volume: 271.875
Hydrophobic surface: 454.378	Hydrophilic surface: 37.711

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.