MMsINC Database Search


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

MMsINC code: MMs01866802

Type: Neutral
Formula: C₁₈H₁₂N₂O₅

SMILES:

O1c2c(cccc2)C(=O)NC1c1oc(cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H12N2O5/c21-17-13-6-1-2-7-15(13)25-18(19-17)16-9-8-14(24-16)11-4-3-5-12(10-11)20(22)23/h1-10,18H,(H,19,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0616 kcal/mol

Physical Properties
Molecular Weight: 336.303 g/mol	logS: -6.31584	SlogP: 3.7713	Reactive groups: 0

Topological Properties
Globularity: 0.190602	Sterimol/B1: 2.52487	Sterimol/B2: 3.49432	Sterimol/B3: 5.6976
Sterimol/B4: 8.10976	Sterimol/L: 12.4997

Surface and Volume Properties
Accessible surface: 543.442	Positive charged surface: 256.684	Negative charged surface: 286.759	Volume: 291.875
Hydrophobic surface: 378.874	Hydrophilic surface: 164.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.