MMsINC Database Search


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MMsINC code: MMs00000373

Type: Neutral
Formula: C₁₀H₁₂FNO₂

SMILES:

Fc1ccc(cc1)C(N)(CC)C(O)=O

InChI:

InChI=1/C10H12FNO2/c1-2-10(12,9(13)14)7-3-5-8(11)6-4-7/h3-6H,2,12H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6059 kcal/mol

Physical Properties
Molecular Weight: 197.209 g/mol	logS: -1.8696	SlogP: 1.7858	Reactive groups: 0

Topological Properties
Globularity: 0.182387	Sterimol/B1: 2.83033	Sterimol/B2: 2.83695	Sterimol/B3: 4.48709
Sterimol/B4: 4.49096	Sterimol/L: 11.2287

Surface and Volume Properties
Accessible surface: 374.648	Positive charged surface: 213.634	Negative charged surface: 161.014	Volume: 180.875
Hydrophobic surface: 242.043	Hydrophilic surface: 132.605

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00000374
ACDBLOCKS-ZINC01669708