MMsINC Database Search


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

MMsINC code: MMs02369713

Type: Ionized
Formula: C₁₈H₁₇O₆-

SMILES:

O(C)c1cccc(C(=O)[O-])c1C(=O)c1cc(OC)c(cc1OC)C

InChI:

InChI=1/C18H18O6/c1-10-8-15(24-4)12(9-14(10)23-3)17(19)16-11(18(20)21)6-5-7-13(16)22-2/h5-9H,1-4H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.345 kcal/mol

Physical Properties
Molecular Weight: 329.328 g/mol	logS: -3.99915	SlogP: 1.61532	Reactive groups: 0

Topological Properties
Globularity: 0.339187	Sterimol/B1: 3.67473	Sterimol/B2: 5.30946	Sterimol/B3: 6.2291
Sterimol/B4: 6.51095	Sterimol/L: 13.3556

Surface and Volume Properties
Accessible surface: 562.04	Positive charged surface: 387.863	Negative charged surface: 174.178	Volume: 307.5
Hydrophobic surface: 462.145	Hydrophilic surface: 99.895

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

MMs02369712
NCID-ZINC01765963