MMsINC Database Search


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MMsINC code: MMs01442598

Type: Neutral
Formula: C₂₁H₁₆N₂O₅

SMILES:

Oc1c2c(ccc1C(OCC(=O)N1CC(=O)Nc3c1cccc3)=O)cccc2

InChI:

InChI=1/C21H16N2O5/c24-18-11-23(17-8-4-3-7-16(17)22-18)19(25)12-28-21(27)15-10-9-13-5-1-2-6-14(13)20(15)26/h1-10,26H,11-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.915 kcal/mol

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -5.52391	SlogP: 2.6875	Reactive groups: 0

Topological Properties
Globularity: 0.0120269	Sterimol/B1: 2.48202	Sterimol/B2: 3.1887	Sterimol/B3: 4.03803
Sterimol/B4: 6.18912	Sterimol/L: 19.1982

Surface and Volume Properties
Accessible surface: 622.711	Positive charged surface: 346.683	Negative charged surface: 264.956	Volume: 337.125
Hydrophobic surface: 446.004	Hydrophilic surface: 176.707

Pharmacophoric Properties
Hydrogen bond donors: 2	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.