MMsINC Database Search


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MMsINC code: MMs02204492

Type: Neutral
Formula: C₂₈H₃₈N₂O₈

SMILES:

O1CCN(CCOCCOCCN(CCOCC1)C(OCc1ccccc1)=O)C(OCc1ccccc1)=O

InChI:

InChI=1/C28H38N2O8/c31-27(37-23-25-7-3-1-4-8-25)29-11-15-33-19-21-35-17-13-30(14-18-36-22-20-34-16-12-29)28(32)38-24-26-9-5-2-6-10-26/h1-10H,11-24H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.469 kcal/mol

Physical Properties
Molecular Weight: 530.618 g/mol	logS: -4.13254	SlogP: 3.8768	Reactive groups: 0

Topological Properties
Globularity: 0.101366	Sterimol/B1: 2.61477	Sterimol/B2: 3.21803	Sterimol/B3: 5.82258
Sterimol/B4: 10.9285	Sterimol/L: 20.3853

Surface and Volume Properties
Accessible surface: 877.064	Positive charged surface: 656.695	Negative charged surface: 220.369	Volume: 521
Hydrophobic surface: 798.948	Hydrophilic surface: 78.116

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.