MMsINC Database Search


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

MMsINC code: MMs01591699

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C\C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H17NO7/c1-24-15-7-5-12(10-16(15)25-2)14(20)6-4-11-8-13(19(22)23)18(21)17(9-11)26-3/h4-10,21H,1-3H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.818 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -4.54293	SlogP: 3.2223	Reactive groups: 1

Topological Properties
Globularity: 0.00615688	Sterimol/B1: 2.40323	Sterimol/B2: 2.43545	Sterimol/B3: 3.07003
Sterimol/B4: 7.56848	Sterimol/L: 17.2653

Surface and Volume Properties
Accessible surface: 624.03	Positive charged surface: 398.336	Negative charged surface: 225.694	Volume: 317.25
Hydrophobic surface: 444.718	Hydrophilic surface: 179.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.