MMsINC Database Search


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

MMsINC code: MMs02105010

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1cc2n3c(C=CC=C3)c(c2cc1)C(OCC)=O

InChI:

InChI=1/C22H18N2O5/c1-2-28-22(25)21-18-11-10-17(13-20(18)23-12-4-3-5-19(21)23)29-14-15-6-8-16(9-7-15)24(26)27/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.318 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -5.93995	SlogP: 5.0691	Reactive groups: 0

Topological Properties
Globularity: 0.0389966	Sterimol/B1: 2.20413	Sterimol/B2: 2.69309	Sterimol/B3: 4.77797
Sterimol/B4: 9.86342	Sterimol/L: 19.7472

Surface and Volume Properties
Accessible surface: 676.729	Positive charged surface: 329.937	Negative charged surface: 341.662	Volume: 358.5
Hydrophobic surface: 529.642	Hydrophilic surface: 147.087

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.