MMsINC Database Search


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MMsINC code: MMs00763866

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(OCC(=O)c2ccccc2)=O)cc1)CCCC

InChI:

InChI=1/C23H25NO6/c1-2-3-15-29-23(28)18-9-11-19(12-10-18)24-21(26)13-14-22(27)30-16-20(25)17-7-5-4-6-8-17/h4-12H,2-3,13-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2383 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -5.28416	SlogP: 3.7883	Reactive groups: 1

Topological Properties
Globularity: 0.00804369	Sterimol/B1: 2.51197	Sterimol/B2: 3.40122	Sterimol/B3: 3.87755
Sterimol/B4: 4.50758	Sterimol/L: 28.4419

Surface and Volume Properties
Accessible surface: 778.787	Positive charged surface: 488.901	Negative charged surface: 289.886	Volume: 398
Hydrophobic surface: 597.387	Hydrophilic surface: 181.4

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.