MMsINC Database Search


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

MMsINC code: MMs03482977

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2c(C(=O)CC1(O)c1ccccc1)c(O)cc(OC)c2

InChI:

InChI=1/C16H14O5/c1-20-11-7-12(17)15-13(18)9-16(19,21-14(15)8-11)10-5-3-2-4-6-10/h2-8,17,19H,9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8698 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -3.08068	SlogP: 2.5228	Reactive groups: 0

Topological Properties
Globularity: 0.0579158	Sterimol/B1: 2.38054	Sterimol/B2: 3.33666	Sterimol/B3: 3.49839
Sterimol/B4: 6.51891	Sterimol/L: 15.4324

Surface and Volume Properties
Accessible surface: 502.998	Positive charged surface: 320.515	Negative charged surface: 182.483	Volume: 257.75
Hydrophobic surface: 381.48	Hydrophilic surface: 121.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.