MMsINC Database Search


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MMsINC code: MMs01584810

Type: Neutral
Formula: C₂₂H₁₇NO₇

SMILES:

O1c2cc(C(=O)C)c(NC(=O)COC(=O)c3cc4c(cc3O)cccc4)cc2OC1

InChI:

InChI=1/C22H17NO7/c1-12(24)15-8-19-20(30-11-29-19)9-17(15)23-21(26)10-28-22(27)16-6-13-4-2-3-5-14(13)7-18(16)25/h2-9,25H,10-11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.453 kcal/mol

Physical Properties
Molecular Weight: 407.378 g/mol	logS: -5.54634	SlogP: 3.2722	Reactive groups: 0

Topological Properties
Globularity: 0.0256951	Sterimol/B1: 2.41718	Sterimol/B2: 2.54775	Sterimol/B3: 4.57913
Sterimol/B4: 8.65601	Sterimol/L: 18.2728

Surface and Volume Properties
Accessible surface: 658.156	Positive charged surface: 399.964	Negative charged surface: 247.378	Volume: 358.375
Hydrophobic surface: 463.629	Hydrophilic surface: 194.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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.