MMsINC Database Search


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

MMsINC code: MMs01317251

Type: Neutral
Formula: C₁₆H₁₀O₅

SMILES:

O1c2cc(OC(Oc3ccccc3)=O)ccc2C=CC1=O

InChI:

InChI=1/C16H10O5/c17-15-9-7-11-6-8-13(10-14(11)21-15)20-16(18)19-12-4-2-1-3-5-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4044 kcal/mol

Physical Properties
Molecular Weight: 282.251 g/mol	logS: -4.92631	SlogP: 3.1966	Reactive groups: 0

Topological Properties
Globularity: 0.0491644	Sterimol/B1: 2.14902	Sterimol/B2: 3.76477	Sterimol/B3: 4.52112
Sterimol/B4: 4.52347	Sterimol/L: 16.0701

Surface and Volume Properties
Accessible surface: 505.868	Positive charged surface: 254.643	Negative charged surface: 251.225	Volume: 250.625
Hydrophobic surface: 393.325	Hydrophilic surface: 112.543

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.