MMsINC Database Search


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MMsINC code: MMs01228196

Type: Neutral
Formula: C₁₇H₁₂FNO₂

SMILES:

Fc1ccc(cc1)C(Oc1c2nc(ccc2ccc1)C)=O

InChI:

InChI=1/C17H12FNO2/c1-11-5-6-12-3-2-4-15(16(12)19-11)21-17(20)13-7-9-14(18)10-8-13/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9773 kcal/mol

Physical Properties
Molecular Weight: 281.286 g/mol	logS: -4.69585	SlogP: 3.90152	Reactive groups: 0

Topological Properties
Globularity: 0.0806176	Sterimol/B1: 2.13462	Sterimol/B2: 3.49255	Sterimol/B3: 4.04209
Sterimol/B4: 8.82451	Sterimol/L: 14.62

Surface and Volume Properties
Accessible surface: 505.773	Positive charged surface: 266.582	Negative charged surface: 234.148	Volume: 260.25
Hydrophobic surface: 469.747	Hydrophilic surface: 36.026

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.