MMsINC Database Search


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MMsINC code: MMs02614898

Type: Neutral
Formula: C₁₅H₂₂FNO₂

SMILES:

Fc1ccc(cc1)C(O)CCCN(C(C)C)C(=O)C

InChI:

InChI=1/C15H22FNO2/c1-11(2)17(12(3)18)10-4-5-15(19)13-6-8-14(16)9-7-13/h6-9,11,15,19H,4-5,10H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.929 kcal/mol

Physical Properties
Molecular Weight: 267.344 g/mol	logS: -2.58278	SlogP: 2.9917	Reactive groups: 0

Topological Properties
Globularity: 0.0687121	Sterimol/B1: 2.44111	Sterimol/B2: 2.54492	Sterimol/B3: 4.43656
Sterimol/B4: 5.92798	Sterimol/L: 15.5408

Surface and Volume Properties
Accessible surface: 522.123	Positive charged surface: 312.917	Negative charged surface: 209.206	Volume: 271.375
Hydrophobic surface: 415.93	Hydrophilic surface: 106.193

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.