MMsINC Database Search


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

MMsINC code: MMs03546634

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

Oc1c2c(c3c(cc2)c(c2c(cccc2)c3CO)CO)ccc1

InChI:

InChI=1/C20H16O3/c21-10-17-12-4-1-2-5-13(12)18(11-22)20-15-6-3-7-19(23)14(15)8-9-16(17)20/h1-9,21-23H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.856 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -6.19861	SlogP: 4.3692	Reactive groups: 0

Topological Properties
Globularity: 0.0332323	Sterimol/B1: 2.52432	Sterimol/B2: 2.93746	Sterimol/B3: 4.84728
Sterimol/B4: 6.25037	Sterimol/L: 14.3571

Surface and Volume Properties
Accessible surface: 504.857	Positive charged surface: 294.161	Negative charged surface: 181.224	Volume: 291.5
Hydrophobic surface: 354.095	Hydrophilic surface: 150.762

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.