MMsINC Database Search


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MMsINC code: MMs01532886

Type: Neutral
Formula: C₂₂H₂₇NO₇

SMILES:

O(CCCC(OCc1[nH]c(C(OCC)=O)c(C)c1C(OCC)=O)=O)c1ccccc1

InChI:

InChI=1/C22H27NO7/c1-4-27-21(25)19-15(3)20(22(26)28-5-2)23-17(19)14-30-18(24)12-9-13-29-16-10-7-6-8-11-16/h6-8,10-11,23H,4-5,9,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8534 kcal/mol

Physical Properties
Molecular Weight: 417.458 g/mol	logS: -4.02243	SlogP: 3.84532	Reactive groups: 1

Topological Properties
Globularity: 0.019278	Sterimol/B1: 2.06152	Sterimol/B2: 2.50598	Sterimol/B3: 4.97725
Sterimol/B4: 13.6854	Sterimol/L: 20.3046

Surface and Volume Properties
Accessible surface: 794.144	Positive charged surface: 529.081	Negative charged surface: 265.063	Volume: 401.5
Hydrophobic surface: 607.596	Hydrophilic surface: 186.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.