MMsINC Database Search


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

MMsINC code: MMs00008029

Type: Neutral
Formula: C₁₀H₆O₃

SMILES:

Oc1c2c(ccc1)C(=O)C=CC2=O

InChI:

InChI=1/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4501 kcal/mol

Physical Properties
Molecular Weight: 174.155 g/mol	logS: -2.28741	SlogP: 1.3274	Reactive groups: 1

Topological Properties
Globularity: 0.0134085	Sterimol/B1: 2.18489	Sterimol/B2: 2.31692	Sterimol/B3: 3.19916
Sterimol/B4: 5.4623	Sterimol/L: 10.0252

Surface and Volume Properties
Accessible surface: 335.602	Positive charged surface: 169.884	Negative charged surface: 165.719	Volume: 154.25
Hydrophobic surface: 211.35	Hydrophilic surface: 124.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.