MMsINC Database Search


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MMsINC code: MMs02137098

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1cc(c2OCOCc2c1)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H18FNO3/c1-11(2)12-3-5-15(6-4-12)20-18(21)16-8-14(19)7-13-9-22-10-23-17(13)16/h3-8,11H,9-10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1154 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -5.17513	SlogP: 4.3343	Reactive groups: 0

Topological Properties
Globularity: 0.0347497	Sterimol/B1: 2.50755	Sterimol/B2: 3.69892	Sterimol/B3: 4.13421
Sterimol/B4: 6.4957	Sterimol/L: 16.5227

Surface and Volume Properties
Accessible surface: 557.262	Positive charged surface: 357.408	Negative charged surface: 199.854	Volume: 294.25
Hydrophobic surface: 432.028	Hydrophilic surface: 125.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.