MMsINC Database Search


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MMsINC code: MMs03791929

Type: Neutral
Formula: C₁₃H₁₄FNO

SMILES:

FCCCCn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C13H14FNO/c14-7-3-4-8-15-9-11(10-16)12-5-1-2-6-13(12)15/h1-2,5-6,9-10H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4177 kcal/mol

Physical Properties
Molecular Weight: 219.259 g/mol	logS: -2.30213	SlogP: 3.4699	Reactive groups: 1

Topological Properties
Globularity: 0.071854	Sterimol/B1: 2.79446	Sterimol/B2: 3.13294	Sterimol/B3: 3.47501
Sterimol/B4: 7.56298	Sterimol/L: 13.0538

Surface and Volume Properties
Accessible surface: 440.324	Positive charged surface: 263.929	Negative charged surface: 170.552	Volume: 217.125
Hydrophobic surface: 328.461	Hydrophilic surface: 111.863

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.