MMsINC Database Search


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MMsINC code: MMs01245575

Type: Neutral
Formula: C₂₁H₂₅NO₇

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H25NO7/c1-25-16-7-5-14(11-18(16)27-3)9-10-22-20(23)13-29-21(24)15-6-8-17(26-2)19(12-15)28-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.783 kcal/mol

Physical Properties
Molecular Weight: 403.431 g/mol	logS: -3.97007	SlogP: 2.23667	Reactive groups: 0

Topological Properties
Globularity: 0.0479614	Sterimol/B1: 2.48485	Sterimol/B2: 3.59581	Sterimol/B3: 6.01381
Sterimol/B4: 7.10864	Sterimol/L: 22.4196

Surface and Volume Properties
Accessible surface: 743.087	Positive charged surface: 573.358	Negative charged surface: 169.729	Volume: 383
Hydrophobic surface: 614.408	Hydrophilic surface: 128.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.