MMsINC Database Search


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MMsINC code: MMs00579780

Type: Neutral
Formula: C₁₈H₂₀FNO₃

SMILES:

Fc1cc(ccc1)CCC(=O)NC(C(O)c1ccccc1)CO

InChI:

InChI=1/C18H20FNO3/c19-15-8-4-5-13(11-15)9-10-17(22)20-16(12-21)18(23)14-6-2-1-3-7-14/h1-8,11,16,18,21,23H,9-10,12H2,(H,20,22)/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5404 kcal/mol

Physical Properties
Molecular Weight: 317.36 g/mol	logS: -3.1322	SlogP: 2.06447	Reactive groups: 0

Topological Properties
Globularity: 0.0771006	Sterimol/B1: 2.55921	Sterimol/B2: 3.53243	Sterimol/B3: 3.55915
Sterimol/B4: 9.04123	Sterimol/L: 15.1265

Surface and Volume Properties
Accessible surface: 575.26	Positive charged surface: 342.138	Negative charged surface: 233.122	Volume: 304
Hydrophobic surface: 463.812	Hydrophilic surface: 111.448

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.