MMsINC Database Search


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

MMsINC code: MMs00710332

Type: Ionized
Formula: C₁₈H₁₅O₆-

SMILES:

O1c2c(ccc(OCc3cc(oc3C)C(=O)[O-])c2)C(C)=C(C)C1=O

InChI:

InChI=1/C18H16O6/c1-9-10(2)18(21)24-15-7-13(4-5-14(9)15)22-8-12-6-16(17(19)20)23-11(12)3/h4-7H,8H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5487 kcal/mol

Physical Properties
Molecular Weight: 327.312 g/mol	logS: -5.23144	SlogP: 2.50932	Reactive groups: 0

Topological Properties
Globularity: 0.00810987	Sterimol/B1: 2.33833	Sterimol/B2: 2.55194	Sterimol/B3: 2.56802
Sterimol/B4: 7.13848	Sterimol/L: 18.0189

Surface and Volume Properties
Accessible surface: 569.933	Positive charged surface: 293.407	Negative charged surface: 276.526	Volume: 297.125
Hydrophobic surface: 399.389	Hydrophilic surface: 170.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00710331
CHEMBRIDGE-ZINC02482284