MMsINC Database Search


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

MMsINC code: MMs01442401

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

o1c(ccc1COC(=O)c1c2c(ccc1)cccc2)C(OC)=O

InChI:

InChI=1/C18H14O5/c1-21-18(20)16-10-9-13(23-16)11-22-17(19)15-8-4-6-12-5-2-3-7-14(12)15/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2216 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -5.69861	SlogP: 3.8428	Reactive groups: 0

Topological Properties
Globularity: 0.0735999	Sterimol/B1: 2.54633	Sterimol/B2: 3.5549	Sterimol/B3: 5.27695
Sterimol/B4: 6.07571	Sterimol/L: 17.9409

Surface and Volume Properties
Accessible surface: 570.657	Positive charged surface: 336.014	Negative charged surface: 224.287	Volume: 287.375
Hydrophobic surface: 475.684	Hydrophilic surface: 94.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.