MMsINC Database Search


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MMsINC code: MMs01883292

Type: Neutral
Formula: C₁₈H₂₄FNO₃

SMILES:

Fc1ccc(cc1)C1N(CCC2(O)C1CCCC2)C(OCC)=O

InChI:

InChI=1/C18H24FNO3/c1-2-23-17(21)20-12-11-18(22)10-4-3-5-15(18)16(20)13-6-8-14(19)9-7-13/h6-9,15-16,22H,2-5,10-12H2,1H3/t15-,16+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.936 kcal/mol

Physical Properties
Molecular Weight: 321.392 g/mol	logS: -3.6178	SlogP: 3.7458	Reactive groups: 0

Topological Properties
Globularity: 0.257971	Sterimol/B1: 2.01638	Sterimol/B2: 3.84351	Sterimol/B3: 4.57387
Sterimol/B4: 9.58779	Sterimol/L: 12.6403

Surface and Volume Properties
Accessible surface: 536.614	Positive charged surface: 385.987	Negative charged surface: 150.627	Volume: 304.375
Hydrophobic surface: 467.087	Hydrophilic surface: 69.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.