MMsINC Database Search


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MMsINC code: MMs01246074

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1cc(ccc1)C(OCC(=O)Nc1ccccc1C(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0309 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -5.24893	SlogP: 3.7446	Reactive groups: 0

Topological Properties
Globularity: 0.0308878	Sterimol/B1: 2.47272	Sterimol/B2: 2.54708	Sterimol/B3: 4.70675
Sterimol/B4: 7.17718	Sterimol/L: 17.0589

Surface and Volume Properties
Accessible surface: 578.521	Positive charged surface: 328.387	Negative charged surface: 250.135	Volume: 300.5
Hydrophobic surface: 467.348	Hydrophilic surface: 111.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.