MMsINC Database Search


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

MMsINC code: MMs03540978

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

OC1C(O)C(O)c2c(c3c4c5c2cccc5ccc4ccc3)C1O

InChI:

InChI=1/C20H16O4/c21-17-15-11-5-1-3-9-7-8-10-4-2-6-12(14(10)13(9)11)16(15)18(22)20(24)19(17)23/h1-8,17-24H/t17-,18+,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.643 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.75582	SlogP: 2.5772	Reactive groups: 0

Topological Properties
Globularity: 0.0589414	Sterimol/B1: 2.5617	Sterimol/B2: 3.07296	Sterimol/B3: 3.77741
Sterimol/B4: 9.47933	Sterimol/L: 12.95

Surface and Volume Properties
Accessible surface: 496.645	Positive charged surface: 276.912	Negative charged surface: 187.051	Volume: 289.125
Hydrophobic surface: 346.308	Hydrophilic surface: 150.337

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.