MMsINC Database Search


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MMsINC code: MMs00572047

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O1c2cc(ccc2OC1)Cn1c2c(cc(O)cc2)c(C(OCCOC)=O)c1C

InChI:

InChI=1/C21H21NO6/c1-13-20(21(24)26-8-7-25-2)16-10-15(23)4-5-17(16)22(13)11-14-3-6-18-19(9-14)28-12-27-18/h3-6,9-10,23H,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2979 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -3.7676	SlogP: 3.50192	Reactive groups: 0

Topological Properties
Globularity: 0.18269	Sterimol/B1: 2.19298	Sterimol/B2: 6.02294	Sterimol/B3: 6.41596
Sterimol/B4: 7.82082	Sterimol/L: 14.2684

Surface and Volume Properties
Accessible surface: 658.97	Positive charged surface: 446.323	Negative charged surface: 207.111	Volume: 357.75
Hydrophobic surface: 499.78	Hydrophilic surface: 159.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.