MMsINC Database Search


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

MMsINC code: MMs02415552

Type: Ionized
Formula: C₁₈H₁₆NO₇-

SMILES:

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

InChI:

InChI=1/C18H17NO7/c1-24-13-6-4-11(5-7-13)14(18(20)21)8-12-9-16(25-2)17(26-3)10-15(12)19(22)23/h4-10H,1-3H3,(H,20,21)/p-1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.901 kcal/mol

Physical Properties
Molecular Weight: 358.326 g/mol	logS: -4.83941	SlogP: 1.9111	Reactive groups: 0

Topological Properties
Globularity: 0.331195	Sterimol/B1: 2.59157	Sterimol/B2: 3.98384	Sterimol/B3: 6.46439
Sterimol/B4: 9.31888	Sterimol/L: 12.9645

Surface and Volume Properties
Accessible surface: 586.457	Positive charged surface: 387.451	Negative charged surface: 199.006	Volume: 319.875
Hydrophobic surface: 415.261	Hydrophilic surface: 171.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02415551
NCID-ZINC04913611