MMsINC Database Search


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

MMsINC code: MMs00515377

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

Oc1c(c2c(cc1C(OC)=O)cccc2)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H15NO5/c1-27-21(26)16-10-12-6-2-3-7-13(12)17(18(16)23)11-22-19(24)14-8-4-5-9-15(14)20(22)25/h2-10,23H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4307 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -5.60029	SlogP: 3.3946	Reactive groups: 0

Topological Properties
Globularity: 0.128959	Sterimol/B1: 2.29325	Sterimol/B2: 2.56444	Sterimol/B3: 5.24084
Sterimol/B4: 9.2843	Sterimol/L: 15.5249

Surface and Volume Properties
Accessible surface: 574.476	Positive charged surface: 351.61	Negative charged surface: 213.18	Volume: 325
Hydrophobic surface: 451.575	Hydrophilic surface: 122.901

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.