MMsINC Database Search


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

MMsINC code: MMs02178707

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C)c1cc(cc(O)c1)C(O)(C(=O)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C18H18O6/c1-3-24-17(21)18(22,16(20)12-7-5-4-6-8-12)13-9-14(19)11-15(10-13)23-2/h4-11,19,22H,3H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.621 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.67896	SlogP: 2.3459	Reactive groups: 0

Topological Properties
Globularity: 0.194609	Sterimol/B1: 2.28297	Sterimol/B2: 4.25981	Sterimol/B3: 4.66973
Sterimol/B4: 11.0295	Sterimol/L: 12.6953

Surface and Volume Properties
Accessible surface: 567.534	Positive charged surface: 358.626	Negative charged surface: 208.908	Volume: 305.375
Hydrophobic surface: 414.665	Hydrophilic surface: 152.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.