MMsINC Database Search


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

MMsINC code: MMs03962351

Type: Ionized
Formula: C₂₃H₁₅O₅-

SMILES:

O1C(=C\C(=C/c2oc(cc2)-c2ccccc2C(=O)[O-])\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C23H16O5/c1-14-6-8-15(9-7-14)21-13-16(23(26)28-21)12-17-10-11-20(27-17)18-4-2-3-5-19(18)22(24)25/h2-13H,1H3,(H,24,25)/p-1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1912 kcal/mol

Physical Properties
Molecular Weight: 371.368 g/mol	logS: -7.94086	SlogP: 3.59982	Reactive groups: 0

Topological Properties
Globularity: 0.0508419	Sterimol/B1: 3.71391	Sterimol/B2: 3.82156	Sterimol/B3: 4.77561
Sterimol/B4: 6.64152	Sterimol/L: 18.5874

Surface and Volume Properties
Accessible surface: 641.201	Positive charged surface: 328.145	Negative charged surface: 313.056	Volume: 347.5
Hydrophobic surface: 516.224	Hydrophilic surface: 124.977

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

Parent related molecule:

MMs03962350
VITASM-ZINC04738528