MMsINC Database Search


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MMsINC code: MMs03537819

Type: Neutral
Formula: C₈H₁₀FNO₃

SMILES:

Fc1c(O)c(O)ccc1C(O)CN

InChI:

InChI=1/C8H10FNO3/c9-7-4(6(12)3-10)1-2-5(11)8(7)13/h1-2,6,11-13H,3,10H2/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0017 kcal/mol

Physical Properties
Molecular Weight: 187.17 g/mol	logS: -0.41834	SlogP: 0.3245	Reactive groups: 0

Topological Properties
Globularity: 0.0812702	Sterimol/B1: 2.56554	Sterimol/B2: 2.82098	Sterimol/B3: 2.97313
Sterimol/B4: 5.11927	Sterimol/L: 11.4538

Surface and Volume Properties
Accessible surface: 361.352	Positive charged surface: 233.272	Negative charged surface: 128.081	Volume: 160.625
Hydrophobic surface: 164.439	Hydrophilic surface: 196.913

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.