MMsINC Database Search


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MMsINC code: MMs00857687

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(CC(OCC)=O)c1c2c(c3n(C)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C21H23NO5/c1-5-25-18(23)12-27-17-11-16-19(21(24)26-6-2)13(3)22(4)20(16)15-10-8-7-9-14(15)17/h7-11H,5-6,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.544 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -5.25476	SlogP: 4.11772	Reactive groups: 1

Topological Properties
Globularity: 0.0375861	Sterimol/B1: 3.30635	Sterimol/B2: 3.74932	Sterimol/B3: 6.99741
Sterimol/B4: 8.36952	Sterimol/L: 16.9835

Surface and Volume Properties
Accessible surface: 671.898	Positive charged surface: 432.222	Negative charged surface: 223.515	Volume: 357.625
Hydrophobic surface: 537.962	Hydrophilic surface: 133.936

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.