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MMsINC code: MMs03461652

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CC)c1cc(ccc1OCC)\C=C/C(=O)NCc1ccccc1

InChI:

InChI=1/C20H23NO3/c1-3-23-18-12-10-16(14-19(18)24-4-2)11-13-20(22)21-15-17-8-6-5-7-9-17/h5-14H,3-4,15H2,1-2H3,(H,21,22)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0409 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.55991	SlogP: 4.08	Reactive groups: 0

Topological Properties
Globularity: 0.0592228	Sterimol/B1: 2.51991	Sterimol/B2: 3.19003	Sterimol/B3: 4.21412
Sterimol/B4: 9.07831	Sterimol/L: 18.5565

Surface and Volume Properties
Accessible surface: 653.011	Positive charged surface: 439.617	Negative charged surface: 213.394	Volume: 335.625
Hydrophobic surface: 558.721	Hydrophilic surface: 94.29

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.