MMsINC Database Search


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

MMsINC code: MMs02359289

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

o1c2c(cc1C(=O)C)c(ccc2OC)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H13NO6/c1-10(20)16-9-14-13(6-7-15(24-2)18(14)25-16)17(21)11-4-3-5-12(8-11)19(22)23/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.505 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -6.20882	SlogP: 3.7832	Reactive groups: 0

Topological Properties
Globularity: 0.194621	Sterimol/B1: 2.57264	Sterimol/B2: 4.80023	Sterimol/B3: 5.10347
Sterimol/B4: 9.05651	Sterimol/L: 13.9862

Surface and Volume Properties
Accessible surface: 563.959	Positive charged surface: 297.827	Negative charged surface: 263.469	Volume: 297
Hydrophobic surface: 392.609	Hydrophilic surface: 171.35

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.