MMsINC Database Search


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MMsINC code: MMs01302963

Type: Neutral
Formula: C₁₇H₂₇NO₆

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)N(CCO)CCO

InChI:

InChI=1/C17H27NO6/c1-4-22-14-11-13(17(21)18(7-9-19)8-10-20)12-15(23-5-2)16(14)24-6-3/h11-12,19-20H,4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.547 kcal/mol

Physical Properties
Molecular Weight: 341.404 g/mol	logS: -2.15271	SlogP: 1.3095	Reactive groups: 0

Topological Properties
Globularity: 0.0583165	Sterimol/B1: 2.53175	Sterimol/B2: 3.15516	Sterimol/B3: 3.87533
Sterimol/B4: 11.2928	Sterimol/L: 14.6926

Surface and Volume Properties
Accessible surface: 630.625	Positive charged surface: 490.323	Negative charged surface: 140.302	Volume: 335.625
Hydrophobic surface: 433.783	Hydrophilic surface: 196.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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.