MMsINC Database Search


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MMsINC code: MMs01668439

Type: Neutral
Formula: C₁₇H₁₈FNO₄

SMILES:

Fc1cc(ccc1OC)C(OCC(=O)c1cc(n(C)c1C)C)=O

InChI:

InChI=1/C17H18FNO4/c1-10-7-13(11(2)19(10)3)15(20)9-23-17(21)12-5-6-16(22-4)14(18)8-12/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0426 kcal/mol

Physical Properties
Molecular Weight: 319.332 g/mol	logS: -3.17523	SlogP: 3.18854	Reactive groups: 0

Topological Properties
Globularity: 0.00750214	Sterimol/B1: 2.35615	Sterimol/B2: 2.5106	Sterimol/B3: 2.5118
Sterimol/B4: 6.62907	Sterimol/L: 19.2911

Surface and Volume Properties
Accessible surface: 580.903	Positive charged surface: 375.518	Negative charged surface: 205.385	Volume: 301.75
Hydrophobic surface: 494.881	Hydrophilic surface: 86.022

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.