MMsINC Database Search


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MMsINC code: MMs01265179

Type: Neutral
Formula: C₁₀H₁₂FNO₂

SMILES:

Fc1ccccc1CNCCC(O)=O

InChI:

InChI=1/C10H12FNO2/c11-9-4-2-1-3-8(9)7-12-6-5-10(13)14/h1-4,12H,5-7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.53936 kcal/mol

Physical Properties
Molecular Weight: 197.209 g/mol	logS: -1.29812	SlogP: 1.6564	Reactive groups: 0

Topological Properties
Globularity: 0.0636833	Sterimol/B1: 2.51596	Sterimol/B2: 2.66315	Sterimol/B3: 3.85547
Sterimol/B4: 4.82141	Sterimol/L: 14.4193

Surface and Volume Properties
Accessible surface: 410.895	Positive charged surface: 246.598	Negative charged surface: 164.297	Volume: 186.375
Hydrophobic surface: 293.424	Hydrophilic surface: 117.471

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.