MMsINC Database Search


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MMsINC code: MMs00860289

Type: Neutral
Formula: C₂₆H₂₃NO₅

SMILES:

O1c2c(cc(OCC(=O)Nc3ccc(cc3C)C)cc2)C(=O)C=C1c1ccc(OC)cc1

InChI:

InChI=1/C26H23NO5/c1-16-4-10-22(17(2)12-16)27-26(29)15-31-20-9-11-24-21(13-20)23(28)14-25(32-24)18-5-7-19(30-3)8-6-18/h4-14H,15H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.092 kcal/mol

Physical Properties
Molecular Weight: 429.472 g/mol	logS: -7.28007	SlogP: 4.94574	Reactive groups: 1

Topological Properties
Globularity: 0.00505788	Sterimol/B1: 2.41755	Sterimol/B2: 3.02454	Sterimol/B3: 3.74685
Sterimol/B4: 5.88797	Sterimol/L: 25.9856

Surface and Volume Properties
Accessible surface: 747.506	Positive charged surface: 455.692	Negative charged surface: 291.814	Volume: 408.625
Hydrophobic surface: 647.812	Hydrophilic surface: 99.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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.