MMsINC Database Search


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MMsINC code: MMs02192773

Type: Neutral
Formula: C₁₂H₈O₄

SMILES:

Oc1c(cc2c(cccc2)c1C=O)C(O)=O

InChI:

InChI=1/C12H8O4/c13-6-10-8-4-2-1-3-7(8)5-9(11(10)14)12(15)16/h1-6,14H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5031 kcal/mol

Physical Properties
Molecular Weight: 216.192 g/mol	logS: -2.87632	SlogP: 2.0561	Reactive groups: 1

Topological Properties
Globularity: 0.00446302	Sterimol/B1: 2.097	Sterimol/B2: 2.22448	Sterimol/B3: 2.92994
Sterimol/B4: 6.95238	Sterimol/L: 11.5827

Surface and Volume Properties
Accessible surface: 387.498	Positive charged surface: 209.979	Negative charged surface: 166.449	Volume: 190.625
Hydrophobic surface: 210.342	Hydrophilic surface: 177.156

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

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Ions/Tautomers related molecules

MMs02192774
NANOSIN-ZINC00478303