MMsINC Database Search


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MMsINC code: MMs00695293

Type: Neutral
Formula: C₂₆H₂₃NO₆

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)C(=O)C(=O)c2ccccc2)cc1)CCOCC

InChI:

InChI=1/C26H23NO6/c1-2-32-16-17-33-26(31)21-12-14-22(15-13-21)27-25(30)20-10-8-19(9-11-20)24(29)23(28)18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.777 kcal/mol

Physical Properties
Molecular Weight: 445.471 g/mol	logS: -6.61061	SlogP: 4.1978	Reactive groups: 1

Topological Properties
Globularity: 0.0454132	Sterimol/B1: 2.35147	Sterimol/B2: 4.05744	Sterimol/B3: 5.37739
Sterimol/B4: 8.79249	Sterimol/L: 22.4222

Surface and Volume Properties
Accessible surface: 787.752	Positive charged surface: 461.926	Negative charged surface: 325.825	Volume: 424.5
Hydrophobic surface: 623.419	Hydrophilic surface: 164.333

Pharmacophoric Properties
Hydrogen bond donors: 1	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.