MMsINC Database Search


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MMsINC code: MMs02117754

Type: Neutral
Formula: C₉H₁₂FNO

SMILES:

Fc1ccccc1C(N)CCO

InChI:

InChI=1/C9H12FNO/c10-8-4-2-1-3-7(8)9(11)5-6-12/h1-4,9,12H,5-6,11H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5207 kcal/mol

Physical Properties
Molecular Weight: 169.199 g/mol	logS: -1.34401	SlogP: 1.3034	Reactive groups: 0

Topological Properties
Globularity: 0.0920266	Sterimol/B1: 2.52945	Sterimol/B2: 2.59794	Sterimol/B3: 3.5101
Sterimol/B4: 4.82065	Sterimol/L: 12.0503

Surface and Volume Properties
Accessible surface: 362.401	Positive charged surface: 223.497	Negative charged surface: 138.904	Volume: 164.75
Hydrophobic surface: 264.817	Hydrophilic surface: 97.584

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.