MMsINC Database Search


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MMsINC code: MMs01110995

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O(CC)c1cc(ccc1OCCOc1ccc(cc1)C)\C=C(\C#N)/C(OCC)=O

InChI:

InChI=1/C23H25NO5/c1-4-26-22-15-18(14-19(16-24)23(25)27-5-2)8-11-21(22)29-13-12-28-20-9-6-17(3)7-10-20/h6-11,14-15H,4-5,12-13H2,1-3H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.958 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -5.73321	SlogP: 4.3216	Reactive groups: 0

Topological Properties
Globularity: 0.0468656	Sterimol/B1: 2.40781	Sterimol/B2: 2.47504	Sterimol/B3: 5.38355
Sterimol/B4: 10.402	Sterimol/L: 20.7787

Surface and Volume Properties
Accessible surface: 758.799	Positive charged surface: 509.035	Negative charged surface: 249.764	Volume: 395
Hydrophobic surface: 600.604	Hydrophilic surface: 158.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.