MMsINC Database Search


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MMsINC code: MMs00238969

Type: Neutral
Formula: C₁₆H₁₄FNO₃

SMILES:

Fc1ccc(cc1)Cn1c2c(occ2)cc1C(OCC)=O

InChI:

InChI=1/C16H14FNO3/c1-2-20-16(19)14-9-15-13(7-8-21-15)18(14)10-11-3-5-12(17)6-4-11/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4167 kcal/mol

Physical Properties
Molecular Weight: 287.29 g/mol	logS: -4.06098	SlogP: 3.8648	Reactive groups: 0

Topological Properties
Globularity: 0.131447	Sterimol/B1: 2.7936	Sterimol/B2: 4.00159	Sterimol/B3: 4.06472
Sterimol/B4: 7.02372	Sterimol/L: 13.7791

Surface and Volume Properties
Accessible surface: 481.129	Positive charged surface: 255.037	Negative charged surface: 226.091	Volume: 266.125
Hydrophobic surface: 395.751	Hydrophilic surface: 85.378

Pharmacophoric Properties
Hydrogen bond donors: 0	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.