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MMsINC code: MMs01338710

Type: Neutral
Formula: C₂₁H₁₆N₂O₅

SMILES:

o1c2c(cc1-c1nn(c(c1)C(OCC)=O)-c1cc(ccc1)C(O)=O)cccc2

InChI:

InChI=1/C21H16N2O5/c1-2-27-21(26)17-12-16(19-11-13-6-3-4-9-18(13)28-19)22-23(17)15-8-5-7-14(10-15)20(24)25/h3-12H,2H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6985 kcal/mol

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -6.17936	SlogP: 4.1604	Reactive groups: 0

Topological Properties
Globularity: 0.026053	Sterimol/B1: 2.88186	Sterimol/B2: 3.08464	Sterimol/B3: 3.84658
Sterimol/B4: 8.86249	Sterimol/L: 17.5598

Surface and Volume Properties
Accessible surface: 629.61	Positive charged surface: 356.277	Negative charged surface: 267.112	Volume: 340.75
Hydrophobic surface: 447.911	Hydrophilic surface: 181.699

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

MMs01338711
ENAMINE-ZINC03264399