MMsINC Database Search


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MMsINC code: MMs01442752

Type: Neutral
Formula: C₂₁H₁₇NO₆

SMILES:

O(C)c1ccccc1C(=O)NC(=O)COC(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C21H17NO6/c1-27-17-9-5-4-8-15(17)20(25)22-18(23)12-28-21(26)16-11-10-13-6-2-3-7-14(13)19(16)24/h2-11,24H,12H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.565 kcal/mol

Physical Properties
Molecular Weight: 379.368 g/mol	logS: -5.6607	SlogP: 2.6674	Reactive groups: 0

Topological Properties
Globularity: 0.00260357	Sterimol/B1: 2.37465	Sterimol/B2: 2.47248	Sterimol/B3: 2.53383
Sterimol/B4: 7.46711	Sterimol/L: 20.8424

Surface and Volume Properties
Accessible surface: 653.838	Positive charged surface: 395.55	Negative charged surface: 246.36	Volume: 346
Hydrophobic surface: 509.799	Hydrophilic surface: 144.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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.