MMsINC Database Search


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MMsINC code: MMs02744334

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O(C(=O)CCc1ccccc1)c1ccc(cc1OCC)\C=C(/C#N)\C(OCC)=O

InChI:

InChI=1/C23H23NO5/c1-3-27-21-15-18(14-19(16-24)23(26)28-4-2)10-12-20(21)29-22(25)13-11-17-8-6-5-7-9-17/h5-10,12,14-15H,3-4,11,13H2,1-2H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8772 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -5.42164	SlogP: 4.09355	Reactive groups: 0

Topological Properties
Globularity: 0.0176524	Sterimol/B1: 2.47764	Sterimol/B2: 3.43737	Sterimol/B3: 3.45769
Sterimol/B4: 9.35293	Sterimol/L: 23.2981

Surface and Volume Properties
Accessible surface: 737.972	Positive charged surface: 455.058	Negative charged surface: 282.914	Volume: 383.5
Hydrophobic surface: 563.215	Hydrophilic surface: 174.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.