MMsINC Database Search


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MMsINC code: MMs00718040

Type: Neutral
Formula: C₂₁H₂₅NO₈

SMILES:

O(C(=O)C)c1cc2c(n(CC(OC(=O)C)COC(=O)C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H25NO8/c1-6-27-21(26)20-12(2)22(10-17(30-15(5)25)11-28-13(3)23)19-8-7-16(9-18(19)20)29-14(4)24/h7-9,17H,6,10-11H2,1-5H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1422 kcal/mol

Physical Properties
Molecular Weight: 419.43 g/mol	logS: -3.7757	SlogP: 2.81292	Reactive groups: 0

Topological Properties
Globularity: 0.110527	Sterimol/B1: 2.32685	Sterimol/B2: 2.49149	Sterimol/B3: 5.51455
Sterimol/B4: 10.9605	Sterimol/L: 17.9855

Surface and Volume Properties
Accessible surface: 723.26	Positive charged surface: 434.944	Negative charged surface: 282.346	Volume: 390.375
Hydrophobic surface: 555.756	Hydrophilic surface: 167.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.