MMsINC Database Search


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MMsINC code: MMs03040629

Type: Neutral
Formula: C₁₀H₁₂FNO₃

SMILES:

Fc1cc(ccc1OC)CC(N)C(O)=O

InChI:

InChI=1/C10H12FNO3/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8H,5,12H2,1H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61 kcal/mol

Physical Properties
Molecular Weight: 213.208 g/mol	logS: -1.45247	SlogP: 0.78867	Reactive groups: 0

Topological Properties
Globularity: 0.053836	Sterimol/B1: 2.81191	Sterimol/B2: 2.95116	Sterimol/B3: 3.26282
Sterimol/B4: 4.83261	Sterimol/L: 13.6559

Surface and Volume Properties
Accessible surface: 408.391	Positive charged surface: 259.012	Negative charged surface: 149.379	Volume: 192
Hydrophobic surface: 261.588	Hydrophilic surface: 146.803

Pharmacophoric Properties
Hydrogen bond donors: 3	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.