MMsINC Database Search


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MMsINC code: MMs03274977

Type: Neutral
Formula: C₉H₁₀FNO

SMILES:

Fc1ccccc1C(=O)NCC

InChI:

InChI=1/C9H10FNO/c1-2-11-9(12)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5074 kcal/mol

Physical Properties
Molecular Weight: 167.183 g/mol	logS: -2.1532	SlogP: 1.5754	Reactive groups: 0

Topological Properties
Globularity: 0.0175593	Sterimol/B1: 2.37556	Sterimol/B2: 2.37705	Sterimol/B3: 3.44697
Sterimol/B4: 4.67662	Sterimol/L: 12.3707

Surface and Volume Properties
Accessible surface: 362.746	Positive charged surface: 216.571	Negative charged surface: 146.175	Volume: 160.375
Hydrophobic surface: 299.426	Hydrophilic surface: 63.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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.