MMsINC Database Search


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MMsINC code: MMs00685450

Type: Neutral
Formula: C₂₀H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC=C

InChI:

InChI=1/C20H17FN2O3/c1-2-11-23-16-6-4-3-5-15(16)18(24)17(20(23)26)19(25)22-12-13-7-9-14(21)10-8-13/h2-10,24H,1,11-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8746 kcal/mol

Physical Properties
Molecular Weight: 352.365 g/mol	logS: -4.52455	SlogP: 3.2102	Reactive groups: 0

Topological Properties
Globularity: 0.0782277	Sterimol/B1: 2.16583	Sterimol/B2: 3.9056	Sterimol/B3: 4.12338
Sterimol/B4: 9.33142	Sterimol/L: 15.8897

Surface and Volume Properties
Accessible surface: 598.904	Positive charged surface: 325.57	Negative charged surface: 273.333	Volume: 326.75
Hydrophobic surface: 442.774	Hydrophilic surface: 156.13

Pharmacophoric Properties
Hydrogen bond donors: 2	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.