MMsINC Database Search


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

MMsINC code: MMs02566447

Type: Neutral
Formula: C₂₄H₁₅NO₆

SMILES:

O1C=C(C(=O)c2c1cc(OC(=O)\C=C\c1cc([N+](=O)[O-])ccc1)cc2)c1cc
ccc1

InChI:

InChI=1/C24H15NO6/c26-23(12-9-16-5-4-8-18(13-16)25(28)29)31-19-10-11-20-22(14-19)30-15-21(24(20)27)17-6-2-1-3-7-17/h1-15H/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.04 kcal/mol

Physical Properties
Molecular Weight: 413.385 g/mol	logS: -7.66939	SlogP: 4.8298	Reactive groups: 1

Topological Properties
Globularity: 0.0261856	Sterimol/B1: 2.89175	Sterimol/B2: 4.06453	Sterimol/B3: 4.60494
Sterimol/B4: 4.7635	Sterimol/L: 23.7662

Surface and Volume Properties
Accessible surface: 688.697	Positive charged surface: 305.075	Negative charged surface: 383.622	Volume: 371.25
Hydrophobic surface: 540.472	Hydrophilic surface: 148.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.