MMsINC Database Search


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MMsINC code: MMs03227330

Type: Neutral
Formula: C₂₁H₃₃NO₄

SMILES:

O(C(=O)c1cc(C(OCCCCCC)=O)c(nc1C)C)CCCCCC

InChI:

InChI=1/C21H33NO4/c1-5-7-9-11-13-25-20(23)18-15-19(17(4)22-16(18)3)21(24)26-14-12-10-8-6-2/h15H,5-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2019 kcal/mol

Physical Properties
Molecular Weight: 363.498 g/mol	logS: -5.66626	SlogP: 5.17264	Reactive groups: 0

Topological Properties
Globularity: 0.0195503	Sterimol/B1: 1.97636	Sterimol/B2: 2.52202	Sterimol/B3: 2.68389
Sterimol/B4: 13.2356	Sterimol/L: 17.1908

Surface and Volume Properties
Accessible surface: 755.633	Positive charged surface: 584.286	Negative charged surface: 171.347	Volume: 387.75
Hydrophobic surface: 647.238	Hydrophilic surface: 108.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.