MMsINC Database Search


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MMsINC code: MMs01648757

Type: Neutral
Formula: C₂₁H₁₇NO₇

SMILES:

O1CCOc2c1cc(cc2)C(=O)COC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H17NO7/c23-16(13-5-6-17-18(11-13)28-10-9-27-17)12-29-19(24)7-8-22-20(25)14-3-1-2-4-15(14)21(22)26/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5468 kcal/mol

Physical Properties
Molecular Weight: 395.367 g/mol	logS: -4.57367	SlogP: 1.87	Reactive groups: 1

Topological Properties
Globularity: 0.0246975	Sterimol/B1: 2.7531	Sterimol/B2: 3.20939	Sterimol/B3: 4.84431
Sterimol/B4: 4.96198	Sterimol/L: 22.6488

Surface and Volume Properties
Accessible surface: 660.567	Positive charged surface: 401.451	Negative charged surface: 259.116	Volume: 347.25
Hydrophobic surface: 489.353	Hydrophilic surface: 171.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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.