MMsINC Database Search


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MMsINC code: MMs00266433

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O1C(=C(C(OCC)=O)C(C(C#N)=C1N)c1cc(OC)c(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H22N2O5/c1-4-29-23(26)20-19(15-10-11-17(27-2)18(12-15)28-3)16(13-24)22(25)30-21(20)14-8-6-5-7-9-14/h5-12,19H,4,25H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.502 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.67503	SlogP: 3.48588	Reactive groups: 0

Topological Properties
Globularity: 0.325024	Sterimol/B1: 2.43875	Sterimol/B2: 5.11522	Sterimol/B3: 6.20719
Sterimol/B4: 9.85315	Sterimol/L: 14.8916

Surface and Volume Properties
Accessible surface: 665.329	Positive charged surface: 462.281	Negative charged surface: 203.048	Volume: 381.375
Hydrophobic surface: 496.891	Hydrophilic surface: 168.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.