MMsINC Database Search


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

MMsINC code: MMs00724537

Type: Neutral
Formula: C₂₃H₁₇NO₆

SMILES:

O1C=C(C(=O)c2c1cc(OCc1ccccc1OC)cc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C23H17NO6/c1-28-21-5-3-2-4-16(21)13-29-18-10-11-19-22(12-18)30-14-20(23(19)25)15-6-8-17(9-7-15)24(26)27/h2-12,14H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.993 kcal/mol

Physical Properties
Molecular Weight: 403.39 g/mol	logS: -6.91817	SlogP: 5.065	Reactive groups: 1

Topological Properties
Globularity: 0.0110883	Sterimol/B1: 2.53291	Sterimol/B2: 2.63637	Sterimol/B3: 3.30841
Sterimol/B4: 7.40139	Sterimol/L: 21.9018

Surface and Volume Properties
Accessible surface: 669.307	Positive charged surface: 356.806	Negative charged surface: 312.502	Volume: 365.875
Hydrophobic surface: 549.711	Hydrophilic surface: 119.596

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.