MMsINC Database Search


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

MMsINC code: MMs03400841

Type: Neutral
Formula: C₁₇H₂₂O₆

SMILES:

O(C(=O)c1ccc(cc1C(O)=O)C(O)=O)CC(CCCC)CC

InChI:

InChI=1/C17H22O6/c1-3-5-6-11(4-2)10-23-17(22)13-8-7-12(15(18)19)9-14(13)16(20)21/h7-9,11H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7937 kcal/mol

Physical Properties
Molecular Weight: 322.357 g/mol	logS: -4.49704	SlogP: 3.4562	Reactive groups: 0

Topological Properties
Globularity: 0.0559428	Sterimol/B1: 3.60215	Sterimol/B2: 3.62358	Sterimol/B3: 4.29088
Sterimol/B4: 6.31012	Sterimol/L: 18.7059

Surface and Volume Properties
Accessible surface: 585.272	Positive charged surface: 389.278	Negative charged surface: 195.994	Volume: 308.875
Hydrophobic surface: 344.657	Hydrophilic surface: 240.615

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03400842
PUBCHEM-ZINC05821812