MMsINC Database Search


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MMsINC code: MMs02068504

Type: Neutral
Formula: C₁₈H₂₃FN₂O₄

SMILES:

Fc1ccc(cc1)CNC(=O)C(=O)NCC1OC2(OC1)CCCCC2

InChI:

InChI=1/C18H23FN2O4/c19-14-6-4-13(5-7-14)10-20-16(22)17(23)21-11-15-12-24-18(25-15)8-2-1-3-9-18/h4-7,15H,1-3,8-12H2,(H,20,22)(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8971 kcal/mol

Physical Properties
Molecular Weight: 350.39 g/mol	logS: -3.95978	SlogP: 1.9003	Reactive groups: 0

Topological Properties
Globularity: 0.0539509	Sterimol/B1: 2.75301	Sterimol/B2: 4.77277	Sterimol/B3: 4.79131
Sterimol/B4: 5.09254	Sterimol/L: 18.7646

Surface and Volume Properties
Accessible surface: 628.434	Positive charged surface: 421.349	Negative charged surface: 207.085	Volume: 326.25
Hydrophobic surface: 514.658	Hydrophilic surface: 113.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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.