MMsINC Database Search


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

MMsINC code: MMs02400042

Type: Ionized
Formula: C₂₂H₁₇O₄-

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)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4216 kcal/mol

Physical Properties
Molecular Weight: 345.374 g/mol	logS: -5.72709	SlogP: 3.1556	Reactive groups: 0

Topological Properties
Globularity: 0.156865	Sterimol/B1: 4.09014	Sterimol/B2: 4.96135	Sterimol/B3: 4.97972
Sterimol/B4: 6.966	Sterimol/L: 15.2392

Surface and Volume Properties
Accessible surface: 602.179	Positive charged surface: 310.668	Negative charged surface: 291.511	Volume: 337.5
Hydrophobic surface: 485.588	Hydrophilic surface: 116.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02400041
NCID-ZINC04747917