MMsINC Database Search


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MMsINC code: MMs01459202

Type: Neutral
Formula: C₂₁H₂₄FNO₄

SMILES:

Fc1ccc(cc1)C(NC(=O)COC(=O)c1ccc(OCCCC)cc1)C

InChI:

InChI=1/C21H24FNO4/c1-3-4-13-26-19-11-7-17(8-12-19)21(25)27-14-20(24)23-15(2)16-5-9-18(22)10-6-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4998 kcal/mol

Physical Properties
Molecular Weight: 373.424 g/mol	logS: -5.42385	SlogP: 4.1343	Reactive groups: 0

Topological Properties
Globularity: 0.0210264	Sterimol/B1: 2.52579	Sterimol/B2: 3.32938	Sterimol/B3: 4.11833
Sterimol/B4: 7.23916	Sterimol/L: 23.2702

Surface and Volume Properties
Accessible surface: 703.048	Positive charged surface: 433.58	Negative charged surface: 269.467	Volume: 361.375
Hydrophobic surface: 576.094	Hydrophilic surface: 126.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.