MMsINC Database Search


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MMsINC code: MMs01414952

Type: Neutral
Formula: C₁₉H₁₈FNO₃

SMILES:

Fc1ccccc1C(OCC(=O)NC1CCCc2c1cccc2)=O

InChI:

InChI=1/C19H18FNO3/c20-16-10-4-3-9-15(16)19(23)24-12-18(22)21-17-11-5-7-13-6-1-2-8-14(13)17/h1-4,6,8-10,17H,5,7,11-12H2,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5346 kcal/mol

Physical Properties
Molecular Weight: 327.355 g/mol	logS: -4.90292	SlogP: 3.27177	Reactive groups: 0

Topological Properties
Globularity: 0.0521688	Sterimol/B1: 2.47076	Sterimol/B2: 2.79177	Sterimol/B3: 4.5565
Sterimol/B4: 7.35878	Sterimol/L: 17.2638

Surface and Volume Properties
Accessible surface: 581.231	Positive charged surface: 343.279	Negative charged surface: 237.951	Volume: 305.375
Hydrophobic surface: 508.234	Hydrophilic surface: 72.997

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