MMsINC Database Search


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

MMsINC code: MMs02336837

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C(=O)C(C(c1ccccc1)c1ccccc1)C(O)=O)CC

InChI:

InChI=1/C18H18O4/c1-2-22-18(21)16(17(19)20)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8924 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.55007	SlogP: 3.0824	Reactive groups: 0

Topological Properties
Globularity: 0.170783	Sterimol/B1: 3.49291	Sterimol/B2: 3.83335	Sterimol/B3: 4.32981
Sterimol/B4: 7.96516	Sterimol/L: 14.7582

Surface and Volume Properties
Accessible surface: 535.856	Positive charged surface: 338.104	Negative charged surface: 197.752	Volume: 290
Hydrophobic surface: 426.598	Hydrophilic surface: 109.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02336838
NCID-ZINC01709179