MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02565921

Type: Neutral
Formula: C₂₀H₁₃NO₅

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OC(=O)c2ccncc2)=C1c1occc1

InChI:

InChI=1/C20H13NO5/c1-12-4-5-14-16(11-12)25-18(15-3-2-10-24-15)19(17(14)22)26-20(23)13-6-8-21-9-7-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3269 kcal/mol

Physical Properties
Molecular Weight: 347.326 g/mol	logS: -5.66593	SlogP: 3.78392	Reactive groups: 1

Topological Properties
Globularity: 0.0494071	Sterimol/B1: 3.49589	Sterimol/B2: 3.87661	Sterimol/B3: 4.48563
Sterimol/B4: 6.73642	Sterimol/L: 16.5169

Surface and Volume Properties
Accessible surface: 581.114	Positive charged surface: 344.559	Negative charged surface: 236.555	Volume: 313.5
Hydrophobic surface: 505.368	Hydrophilic surface: 75.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.