MMsINC Database Search


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MMsINC code: MMs01908367

Type: Neutral
Formula: C₂₁H₃₁NO₇

SMILES:

O1CCN(CCOCCOCCOCC1)C(=O)CCC(OCc1ccccc1)=O

InChI:

InChI=1/C21H31NO7/c23-20(6-7-21(24)29-18-19-4-2-1-3-5-19)22-8-10-25-12-14-27-16-17-28-15-13-26-11-9-22/h1-5H,6-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.576 kcal/mol

Physical Properties
Molecular Weight: 409.479 g/mol	logS: -2.31643	SlogP: 1.685	Reactive groups: 1

Topological Properties
Globularity: 0.147896	Sterimol/B1: 3.51541	Sterimol/B2: 4.67696	Sterimol/B3: 5.98518
Sterimol/B4: 6.81559	Sterimol/L: 18.6451

Surface and Volume Properties
Accessible surface: 708.299	Positive charged surface: 546.129	Negative charged surface: 162.17	Volume: 396.625
Hydrophobic surface: 622.508	Hydrophilic surface: 85.791

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.