MMsINC Database Search


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

MMsINC code: MMs03539981

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

Oc1c2c(c(cc1)CO)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C15H10O5/c16-6-7-4-5-10(18)13-11(7)14(19)8-2-1-3-9(17)12(8)15(13)20/h1-5,16-18H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.168 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -2.93212	SlogP: 1.6319	Reactive groups: 0

Topological Properties
Globularity: 0.0162837	Sterimol/B1: 2.21577	Sterimol/B2: 2.6086	Sterimol/B3: 2.78567
Sterimol/B4: 7.03404	Sterimol/L: 12.7252

Surface and Volume Properties
Accessible surface: 444.885	Positive charged surface: 275.25	Negative charged surface: 169.635	Volume: 232.875
Hydrophobic surface: 254.545	Hydrophilic surface: 190.34

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.