MMsINC Database Search


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MMsINC code: MMs01581223

Type: Neutral
Formula: C₂₀H₂₂FNO₃

SMILES:

Fc1ccc(cc1)CCNC(=O)COc1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C20H22FNO3/c1-3-4-16-7-10-18(19(13-16)24-2)25-14-20(23)22-12-11-15-5-8-17(21)9-6-15/h3-10,13H,11-12,14H2,1-2H3,(H,22,23)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6362 kcal/mol

Physical Properties
Molecular Weight: 343.398 g/mol	logS: -5.20965	SlogP: 3.60507	Reactive groups: 0

Topological Properties
Globularity: 0.0216186	Sterimol/B1: 2.5682	Sterimol/B2: 3.61805	Sterimol/B3: 3.62125
Sterimol/B4: 8.38337	Sterimol/L: 21.7648

Surface and Volume Properties
Accessible surface: 663.108	Positive charged surface: 422.379	Negative charged surface: 240.73	Volume: 338.375
Hydrophobic surface: 581.434	Hydrophilic surface: 81.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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.