MMsINC Database Search


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MMsINC code: MMs03762241

Type: Ionized
Formula: C₉H₁₃FNO+

SMILES:

Fc1ccc(cc1)C(O)C([NH3+])C

InChI:

InChI=1/C9H12FNO/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6,9,12H,11H2,1H3/p+1/t6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7791 kcal/mol

Physical Properties
Molecular Weight: 170.207 g/mol	logS: -1.44506	SlogP: 0.585	Reactive groups: 0

Topological Properties
Globularity: 0.178112	Sterimol/B1: 2.25275	Sterimol/B2: 2.62544	Sterimol/B3: 4.82466
Sterimol/B4: 4.97674	Sterimol/L: 11.3183

Surface and Volume Properties
Accessible surface: 361.002	Positive charged surface: 240.636	Negative charged surface: 120.366	Volume: 169.875
Hydrophobic surface: 248.67	Hydrophilic surface: 112.332

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

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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Parent related molecule:

MMs03762240
PUBCHEM-ZINC06487403