MMsINC Database Search


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

MMsINC code: MMs00794468

Type: Ionized
Formula: C₁₈H₁₈NO₇-

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C18H19NO7/c1-23-10-5-6-11(14(7-10)24-2)17(20)19-13-9-16(26-4)15(25-3)8-12(13)18(21)22/h5-9H,1-4H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4172 kcal/mol

Physical Properties
Molecular Weight: 360.342 g/mol	logS: -3.78624	SlogP: 1.3368	Reactive groups: 0

Topological Properties
Globularity: 0.0648108	Sterimol/B1: 3.10955	Sterimol/B2: 3.57628	Sterimol/B3: 4.71321
Sterimol/B4: 7.16633	Sterimol/L: 18.1553

Surface and Volume Properties
Accessible surface: 626.714	Positive charged surface: 463.032	Negative charged surface: 163.681	Volume: 326.125
Hydrophobic surface: 494.604	Hydrophilic surface: 132.11

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

MMs00794467
CHEMBRIDGE-ZINC04828634