MMsINC Database Search


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

MMsINC code: MMs00759987

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2cc(OCc3cc(oc3C)C(O)=O)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C20H18O6/c1-11-12(8-18(25-11)19(21)22)10-24-13-6-7-15-14-4-2-3-5-16(14)20(23)26-17(15)9-13/h6-9H,2-5,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8354 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.89939	SlogP: 4.37822	Reactive groups: 0

Topological Properties
Globularity: 0.0107265	Sterimol/B1: 1.969	Sterimol/B2: 2.92653	Sterimol/B3: 2.98125
Sterimol/B4: 7.88471	Sterimol/L: 19.2963

Surface and Volume Properties
Accessible surface: 602.852	Positive charged surface: 364.387	Negative charged surface: 238.465	Volume: 322.375
Hydrophobic surface: 425.435	Hydrophilic surface: 177.417

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00759988
CHEMBRIDGE-ZINC04028291