MMsINC Database Search


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

MMsINC code: MMs00009718

Type: Neutral
Formula: C₇H₆O₄

SMILES:

Oc1c(O)c(O)ccc1C=O

InChI:

InChI=1/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2103 kcal/mol

Physical Properties
Molecular Weight: 154.121 g/mol	logS: -0.30514	SlogP: 0.6159	Reactive groups: 1

Topological Properties
Globularity: 0.0210429	Sterimol/B1: 2.097	Sterimol/B2: 2.39369	Sterimol/B3: 2.5762
Sterimol/B4: 5.41533	Sterimol/L: 9.77889

Surface and Volume Properties
Accessible surface: 312.571	Positive charged surface: 191.362	Negative charged surface: 121.209	Volume: 131.375
Hydrophobic surface: 116.243	Hydrophilic surface: 196.328

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.