MMsINC Database Search


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

MMsINC code: MMs01580357

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C18H14O6/c1-22-14-6-7-15-12(8-17(20)24-16(15)9-14)10-23-18(21)11-2-4-13(19)5-3-11/h2-9,19H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7544 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -4.64509	SlogP: 2.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0047673	Sterimol/B1: 2.37433	Sterimol/B2: 2.43699	Sterimol/B3: 2.94728
Sterimol/B4: 7.13985	Sterimol/L: 19.087

Surface and Volume Properties
Accessible surface: 562.445	Positive charged surface: 325.024	Negative charged surface: 237.422	Volume: 292.125
Hydrophobic surface: 394.938	Hydrophilic surface: 167.507

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.