MMsINC Database Search


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MMsINC code: MMs02872879

Type: Neutral
Formula: C₂₆H₂₇NO₄

SMILES:

O(Cc1ccc(cc1)C(=O)Nc1ccccc1C(OC)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C26H27NO4/c1-26(2,3)20-13-15-21(16-14-20)31-17-18-9-11-19(12-10-18)24(28)27-23-8-6-5-7-22(23)25(29)30-4/h5-16H,17H2,1-4H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.826 kcal/mol

Physical Properties
Molecular Weight: 417.505 g/mol	logS: -7.57446	SlogP: 5.8684	Reactive groups: 0

Topological Properties
Globularity: 0.0248776	Sterimol/B1: 3.56442	Sterimol/B2: 3.67929	Sterimol/B3: 4.60534
Sterimol/B4: 6.64687	Sterimol/L: 22.4953

Surface and Volume Properties
Accessible surface: 753.502	Positive charged surface: 478.005	Negative charged surface: 275.497	Volume: 417.375
Hydrophobic surface: 632.09	Hydrophilic surface: 121.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.