MMsINC Database Search


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MMsINC code: MMs02652013

Type: Neutral
Formula: C₁₄H₁₂FNO₂

SMILES:

Fc1cc(ccc1)COc1ccc(cc1)\C=N\O

InChI:

InChI=1/C14H12FNO2/c15-13-3-1-2-12(8-13)10-18-14-6-4-11(5-7-14)9-16-17/h1-9,17H,10H2/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1094 kcal/mol

Physical Properties
Molecular Weight: 245.253 g/mol	logS: -3.31947	SlogP: 3.4792	Reactive groups: 0

Topological Properties
Globularity: 0.0552533	Sterimol/B1: 2.42239	Sterimol/B2: 3.19522	Sterimol/B3: 4.16692
Sterimol/B4: 5.05927	Sterimol/L: 16.8475

Surface and Volume Properties
Accessible surface: 480.449	Positive charged surface: 263.277	Negative charged surface: 217.172	Volume: 230.375
Hydrophobic surface: 376.959	Hydrophilic surface: 103.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.