MMsINC Database Search


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MMsINC code: MMs01971551

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(=O)NCCC(O)=O)C

InChI:

InChI=1/C18H18FNO3/c1-12(18(23)20-10-9-17(21)22)14-7-8-15(16(19)11-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1625 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -4.39337	SlogP: 3.1871	Reactive groups: 0

Topological Properties
Globularity: 0.0372485	Sterimol/B1: 2.35173	Sterimol/B2: 2.3529	Sterimol/B3: 4.56769
Sterimol/B4: 6.84216	Sterimol/L: 19.3232

Surface and Volume Properties
Accessible surface: 578.933	Positive charged surface: 339.132	Negative charged surface: 234.785	Volume: 298.875
Hydrophobic surface: 426.44	Hydrophilic surface: 152.493

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01971552
IBS-ZINC06764235