MMsINC Database Search


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MMsINC code: MMs03263395

Type: Neutral
Formula: C₂₁H₁₆N₂O₅

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(N)ccc3O)c(N)cc1-c1cc(C)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.816 kcal/mol

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -4.82776	SlogP: 2.71862	Reactive groups: 0

Topological Properties
Globularity: 0.0334781	Sterimol/B1: 2.42996	Sterimol/B2: 4.65399	Sterimol/B3: 4.7188
Sterimol/B4: 5.78411	Sterimol/L: 17.1806

Surface and Volume Properties
Accessible surface: 584.878	Positive charged surface: 391.573	Negative charged surface: 190.247	Volume: 332.5
Hydrophobic surface: 323.74	Hydrophilic surface: 261.138

Pharmacophoric Properties
Hydrogen bond donors: 5	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.