MMsINC Database Search


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MMsINC code: MMs02793635

Type: Neutral
Formula: C₂₄H₂₅NO₅

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)c1ccc(cc1OCC)\C=C(/C#N)\C(OCC)=O

InChI:

InChI=1/C24H25NO5/c1-5-28-22-14-17(13-20(15-25)23(26)29-6-2)7-12-21(22)30-24(27)19-10-8-18(9-11-19)16(3)4/h7-14,16H,5-6H2,1-4H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.177 kcal/mol

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -6.98261	SlogP: 4.89798	Reactive groups: 0

Topological Properties
Globularity: 0.0277414	Sterimol/B1: 2.49142	Sterimol/B2: 3.02149	Sterimol/B3: 4.62643
Sterimol/B4: 9.11829	Sterimol/L: 23.114

Surface and Volume Properties
Accessible surface: 757.527	Positive charged surface: 484.197	Negative charged surface: 273.33	Volume: 404.625
Hydrophobic surface: 546.573	Hydrophilic surface: 210.954

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.