MMsINC Database Search


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MMsINC code: MMs01499278

Type: Neutral
Formula: C₁₇H₁₈FNO₄

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C17H18FNO4/c1-9-15(11(3)20)10(2)19-16(9)17(22)23-8-14(21)12-4-6-13(18)7-5-12/h4-7,11,19-20H,8H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4166 kcal/mol

Physical Properties
Molecular Weight: 319.332 g/mol	logS: -3.32907	SlogP: 2.95914	Reactive groups: 0

Topological Properties
Globularity: 0.0178764	Sterimol/B1: 1.969	Sterimol/B2: 2.75852	Sterimol/B3: 3.56357
Sterimol/B4: 7.16484	Sterimol/L: 18.5746

Surface and Volume Properties
Accessible surface: 569.32	Positive charged surface: 318.538	Negative charged surface: 250.782	Volume: 296.5
Hydrophobic surface: 411.187	Hydrophilic surface: 158.133

Pharmacophoric Properties
Hydrogen bond donors: 2	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.