MMsINC Database Search


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MMsINC code: MMs01324423

Type: Neutral
Formula: C₂₁H₁₆N₂O₅

SMILES:

o1c2cc(NC(=O)COC(=O)c3ncccc3)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C21H16N2O5/c1-26-19-10-14-13-6-2-3-8-17(13)28-18(14)11-16(19)23-20(24)12-27-21(25)15-7-4-5-9-22-15/h2-11H,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.923 kcal/mol

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -6.00021	SlogP: 3.7851	Reactive groups: 0

Topological Properties
Globularity: 0.0144502	Sterimol/B1: 2.42988	Sterimol/B2: 2.51201	Sterimol/B3: 3.71029
Sterimol/B4: 9.62246	Sterimol/L: 20.427

Surface and Volume Properties
Accessible surface: 655.647	Positive charged surface: 412.043	Negative charged surface: 232.246	Volume: 342
Hydrophobic surface: 530.571	Hydrophilic surface: 125.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.