MMsINC Database Search


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

MMsINC code: MMs02331442

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C)c1cc(ccc1OC)CC(C(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C18H18O6/c1-23-15-8-7-11(10-16(15)24-2)9-14(18(21)22)12-5-3-4-6-13(12)17(19)20/h3-8,10,14H,9H2,1-2H3,(H,19,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.663 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.18984	SlogP: 2.81287	Reactive groups: 0

Topological Properties
Globularity: 0.295596	Sterimol/B1: 2.80519	Sterimol/B2: 3.93999	Sterimol/B3: 5.47919
Sterimol/B4: 7.47233	Sterimol/L: 12.8136

Surface and Volume Properties
Accessible surface: 548.401	Positive charged surface: 381.477	Negative charged surface: 166.924	Volume: 304.5
Hydrophobic surface: 379.276	Hydrophilic surface: 169.125

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02331443
NCID-ZINC01702052