MMsINC Database Search


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MMsINC code: MMs02550485

Type: Neutral
Formula: C₉H₁₀FNO₂

SMILES:

Fc1ccccc1NC(C(O)=O)C

InChI:

InChI=1/C9H10FNO2/c1-6(9(12)13)11-8-5-3-2-4-7(8)10/h2-6,11H,1H3,(H,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.296 kcal/mol

Physical Properties
Molecular Weight: 183.182 g/mol	logS: -1.79937	SlogP: 1.7107	Reactive groups: 0

Topological Properties
Globularity: 0.0872451	Sterimol/B1: 2.2624	Sterimol/B2: 2.90109	Sterimol/B3: 3.77997
Sterimol/B4: 5.01609	Sterimol/L: 12.0131

Surface and Volume Properties
Accessible surface: 369.429	Positive charged surface: 206.05	Negative charged surface: 163.38	Volume: 167.25
Hydrophobic surface: 247.333	Hydrophilic surface: 122.096

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02550486
OAKWOOD-ZINC04264418