MMsINC Database Search


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MMsINC code: MMs03067932

Type: Neutral
Formula: C₁₄H₁₈FNO₂

SMILES:

Fc1ccc(cc1)C(N1CCCC1C(O)=O)CC

InChI:

InChI=1/C14H18FNO2/c1-2-12(10-5-7-11(15)8-6-10)16-9-3-4-13(16)14(17)18/h5-8,12-13H,2-4,9H2,1H3,(H,17,18)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.384 kcal/mol

Physical Properties
Molecular Weight: 251.301 g/mol	logS: -2.62851	SlogP: 2.9213	Reactive groups: 0

Topological Properties
Globularity: 0.211453	Sterimol/B1: 2.56815	Sterimol/B2: 3.45191	Sterimol/B3: 4.24646
Sterimol/B4: 7.29195	Sterimol/L: 12.2674

Surface and Volume Properties
Accessible surface: 431.798	Positive charged surface: 280.97	Negative charged surface: 150.828	Volume: 237.625
Hydrophobic surface: 355.903	Hydrophilic surface: 75.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.