MMsINC Database Search


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MMsINC code: MMs00838191

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

O1c2c(c(O)c(O)cc2)C(=O)C=C1C

InChI:

InChI=1/C10H8O4/c1-5-4-7(12)9-8(14-5)3-2-6(11)10(9)13/h2-4,11,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1048 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -2.06405	SlogP: 1.5767	Reactive groups: 1

Topological Properties
Globularity: 0.0171617	Sterimol/B1: 2.37347	Sterimol/B2: 2.37873	Sterimol/B3: 3.83322
Sterimol/B4: 5.02613	Sterimol/L: 11.54

Surface and Volume Properties
Accessible surface: 370.386	Positive charged surface: 217.173	Negative charged surface: 153.212	Volume: 166.375
Hydrophobic surface: 243.882	Hydrophilic surface: 126.504

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.