MMsINC Database Search


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

MMsINC code: MMs02683972

Type: Neutral
Formula: C₁₇H₁₄N₂O₅

SMILES:

o1c(ccc1\C=C(\C#N)/C(OCC)=O)-c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C17H14N2O5/c1-3-23-17(20)12(10-18)9-13-5-7-16(24-13)14-6-4-11(2)8-15(14)19(21)22/h4-9H,3H2,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3805 kcal/mol

Physical Properties
Molecular Weight: 326.308 g/mol	logS: -6.3975	SlogP: 3.6333	Reactive groups: 0

Topological Properties
Globularity: 0.0383644	Sterimol/B1: 2.29962	Sterimol/B2: 2.75327	Sterimol/B3: 4.57682
Sterimol/B4: 7.66448	Sterimol/L: 17.7134

Surface and Volume Properties
Accessible surface: 567.38	Positive charged surface: 313.249	Negative charged surface: 254.131	Volume: 298.75
Hydrophobic surface: 403.901	Hydrophilic surface: 163.479

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.