MMsINC Database Search


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MMsINC code: MMs01625639

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)c2ccncc2)cc1OC

InChI:

InChI=1/C16H16N2O5/c1-21-13-8-11(16(20)23-3)12(9-14(13)22-2)18-15(19)10-4-6-17-7-5-10/h4-9H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.471 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -2.57922	SlogP: 2.1377	Reactive groups: 0

Topological Properties
Globularity: 0.0333268	Sterimol/B1: 2.69729	Sterimol/B2: 2.96017	Sterimol/B3: 6.38937
Sterimol/B4: 6.92305	Sterimol/L: 15.739

Surface and Volume Properties
Accessible surface: 562.482	Positive charged surface: 448.857	Negative charged surface: 113.626	Volume: 287.875
Hydrophobic surface: 472.473	Hydrophilic surface: 90.009

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.