MMsINC Database Search


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

MMsINC code: MMs02369555

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O4/c23-21(24)18-13-7-8-14-19(18)22(25)26-15-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.221 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -5.20784	SlogP: 4.3737	Reactive groups: 0

Topological Properties
Globularity: 0.0954288	Sterimol/B1: 3.36615	Sterimol/B2: 3.52766	Sterimol/B3: 4.07228
Sterimol/B4: 8.66951	Sterimol/L: 15.913

Surface and Volume Properties
Accessible surface: 601.431	Positive charged surface: 334.562	Negative charged surface: 266.869	Volume: 333.625
Hydrophobic surface: 495.608	Hydrophilic surface: 105.823

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

MMs02369556
NCID-ZINC01765682