MMsINC Database Search


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MMsINC code: MMs03767089

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0407 kcal/mol

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

Topological Properties
Globularity: 0.14753	Sterimol/B1: 2.85876	Sterimol/B2: 3.00375	Sterimol/B3: 3.74481
Sterimol/B4: 4.29704	Sterimol/L: 11.3976

Surface and Volume Properties
Accessible surface: 361.611	Positive charged surface: 240.107	Negative charged surface: 121.503	Volume: 168.375
Hydrophobic surface: 255.85	Hydrophilic surface: 105.761

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

search links for this molecule:

Parent related molecule:

MMs03767088
PUBCHEM-ZINC06494211