MMsINC Database Search


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MMsINC code: MMs00730750

Type: Neutral
Formula: C₂₀H₂₉NO₆

SMILES:

O1CCOC12CCN(CC2)C(=O)c1cc(OCC)c(OCC)c(OCC)c1

InChI:

InChI=1/C20H29NO6/c1-4-23-16-13-15(14-17(24-5-2)18(16)25-6-3)19(22)21-9-7-20(8-10-21)26-11-12-27-20/h13-14H,4-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3254 kcal/mol

Physical Properties
Molecular Weight: 379.453 g/mol	logS: -3.60025	SlogP: 2.8618	Reactive groups: 0

Topological Properties
Globularity: 0.083069	Sterimol/B1: 2.53973	Sterimol/B2: 3.3202	Sterimol/B3: 5.03812
Sterimol/B4: 11.2298	Sterimol/L: 17.0527

Surface and Volume Properties
Accessible surface: 675.739	Positive charged surface: 528.18	Negative charged surface: 147.559	Volume: 370.875
Hydrophobic surface: 547.042	Hydrophilic surface: 128.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.