MMsINC Database Search


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

MMsINC code: MMs02400041

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O(C(=O)C)c1ccc(cc1)C(c1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C22H18O4/c1-15(23)26-18-13-11-17(12-14-18)21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)22(24)25/h2-14,21H,1H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.354 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -5.46664	SlogP: 4.4903	Reactive groups: 0

Topological Properties
Globularity: 0.169072	Sterimol/B1: 4.39899	Sterimol/B2: 4.7917	Sterimol/B3: 5.26895
Sterimol/B4: 6.41427	Sterimol/L: 14.6523

Surface and Volume Properties
Accessible surface: 585.801	Positive charged surface: 334.408	Negative charged surface: 251.393	Volume: 331.625
Hydrophobic surface: 469.486	Hydrophilic surface: 116.315

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

MMs02400042
NCID-ZINC04747917