MMsINC Database Search


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MMsINC code: MMs01441413

Type: Neutral
Formula: C₁₈H₁₈FNO₅

SMILES:

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

InChI:

InChI=1/C18H18FNO5/c1-9-14(18(23)24-4)10(2)20-15(9)16(21)11(3)25-17(22)12-5-7-13(19)8-6-12/h5-8,11,20H,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8611 kcal/mol

Physical Properties
Molecular Weight: 347.342 g/mol	logS: -3.93978	SlogP: 2.98544	Reactive groups: 0

Topological Properties
Globularity: 0.0550818	Sterimol/B1: 2.04951	Sterimol/B2: 3.53775	Sterimol/B3: 4.44521
Sterimol/B4: 6.92681	Sterimol/L: 18.8176

Surface and Volume Properties
Accessible surface: 616.914	Positive charged surface: 354.123	Negative charged surface: 262.791	Volume: 318.125
Hydrophobic surface: 486.028	Hydrophilic surface: 130.886

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.