MMsINC Database Search


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MMsINC code: MMs00446369

Type: Neutral
Formula: C₁₀H₆O₄

SMILES:

O1c2c(cccc2)C(O)=C(C=O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9878 kcal/mol

Physical Properties
Molecular Weight: 190.154 g/mol	logS: -2.48722	SlogP: 1.0736	Reactive groups: 1

Topological Properties
Globularity: 0.00937901	Sterimol/B1: 2.30577	Sterimol/B2: 2.45779	Sterimol/B3: 2.91152
Sterimol/B4: 5.211	Sterimol/L: 11.4706

Surface and Volume Properties
Accessible surface: 350.304	Positive charged surface: 186.958	Negative charged surface: 163.346	Volume: 161
Hydrophobic surface: 198.612	Hydrophilic surface: 151.692

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.