MMsINC Database Search


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

MMsINC code: MMs01744166

Type: Neutral
Formula: C₁₀H₆O₄

SMILES:

Oc1c2c(ccc1)C(=O)CC(=O)C2=O

InChI:

InChI=1/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,11H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7512 kcal/mol

Physical Properties
Molecular Weight: 190.154 g/mol	logS: -1.99486	SlogP: 0.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0417869	Sterimol/B1: 2.67991	Sterimol/B2: 2.94255	Sterimol/B3: 3.00935
Sterimol/B4: 5.72103	Sterimol/L: 10.0903

Surface and Volume Properties
Accessible surface: 346.596	Positive charged surface: 174.474	Negative charged surface: 172.123	Volume: 160.875
Hydrophobic surface: 180.579	Hydrophilic surface: 166.017

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01744167
IBS-ZINC00518905