MMsINC Database Search


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MMsINC code: MMs02711394

Type: Neutral
Formula: C₂₂H₁₄N₂O₅

SMILES:

o1c2c(nc1-c1ccccc1O)c(ccc2)-c1oc2c(n1)c(ccc2)C(OC)=O

InChI:

InChI=1/C22H14N2O5/c1-27-22(26)14-8-5-11-17-19(14)24-21(29-17)13-7-4-10-16-18(13)23-20(28-16)12-6-2-3-9-15(12)25/h2-11,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.595 kcal/mol

Physical Properties
Molecular Weight: 386.363 g/mol	logS: -8.036	SlogP: 4.7952	Reactive groups: 0

Topological Properties
Globularity: 0.00247997	Sterimol/B1: 2.37408	Sterimol/B2: 2.37601	Sterimol/B3: 5.97322
Sterimol/B4: 6.35718	Sterimol/L: 19.444

Surface and Volume Properties
Accessible surface: 641.364	Positive charged surface: 404.439	Negative charged surface: 236.925	Volume: 346.625
Hydrophobic surface: 510.071	Hydrophilic surface: 131.293

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: 0

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Ions/Tautomers related molecules: no related molecules available.