MMsINC Database Search


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MMsINC code: MMs00581953

Type: Neutral
Formula: C₁₆H₁₆FNO₄

SMILES:

Fc1ccc(cc1)-c1n(CC(O)=O)c(C)c(c1)C(OCC)=O

InChI:

InChI=1/C16H16FNO4/c1-3-22-16(21)13-8-14(11-4-6-12(17)7-5-11)18(10(13)2)9-15(19)20/h4-8H,3,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.487 kcal/mol

Physical Properties
Molecular Weight: 305.305 g/mol	logS: -3.43044	SlogP: 3.13032	Reactive groups: 0

Topological Properties
Globularity: 0.0433658	Sterimol/B1: 3.02765	Sterimol/B2: 3.57611	Sterimol/B3: 4.19757
Sterimol/B4: 6.85553	Sterimol/L: 14.9151

Surface and Volume Properties
Accessible surface: 538.268	Positive charged surface: 308.188	Negative charged surface: 230.081	Volume: 280.125
Hydrophobic surface: 393.686	Hydrophilic surface: 144.582

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

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

MMs00581954
CHEMBLOCK-ZINC06667813