MMsINC Database Search


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MMsINC code: MMs00684105

Type: Neutral
Formula: C₂₆H₂₉NO₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H29NO4/c1-4-29-22-17-21(18-23(30-5-2)25(22)31-6-3)26(28)27-24(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18,24H,4-6H2,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.231 kcal/mol

Physical Properties
Molecular Weight: 419.521 g/mol	logS: -6.19958	SlogP: 5.4976	Reactive groups: 0

Topological Properties
Globularity: 0.135948	Sterimol/B1: 2.535	Sterimol/B2: 3.21329	Sterimol/B3: 6.86123
Sterimol/B4: 10.8529	Sterimol/L: 16.848

Surface and Volume Properties
Accessible surface: 765.168	Positive charged surface: 494.759	Negative charged surface: 270.409	Volume: 425
Hydrophobic surface: 655.907	Hydrophilic surface: 109.261

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.