MMsINC Database Search


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

MMsINC code: MMs03247827

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C)c1cc(C(=O)\C=C\c2ccc(OC)cc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H17NO6/c1-23-13-7-4-12(5-8-13)6-9-16(20)14-10-17(24-2)18(25-3)11-15(14)19(21)22/h4-11H,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.879 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.90488	SlogP: 3.5167	Reactive groups: 1

Topological Properties
Globularity: 0.10643	Sterimol/B1: 2.32964	Sterimol/B2: 3.2436	Sterimol/B3: 6.14729
Sterimol/B4: 6.24557	Sterimol/L: 17.344

Surface and Volume Properties
Accessible surface: 598.037	Positive charged surface: 385.507	Negative charged surface: 212.53	Volume: 312.375
Hydrophobic surface: 476.05	Hydrophilic surface: 121.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.