MMsINC Database Search


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MMsINC code: MMs02093366

Type: Neutral
Formula: C₁₁H₈O₄

SMILES:

O1c2c(C=3OCC(O)C=3C1=O)cccc2

InChI:

InChI=1/C11H8O4/c12-7-5-14-10-6-3-1-2-4-8(6)15-11(13)9(7)10/h1-4,7,12H,5H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6403 kcal/mol

Physical Properties
Molecular Weight: 204.181 g/mol	logS: -2.8133	SlogP: 0.7078	Reactive groups: 0

Topological Properties
Globularity: 0.0367182	Sterimol/B1: 2.65671	Sterimol/B2: 2.85306	Sterimol/B3: 3.05759
Sterimol/B4: 5.91625	Sterimol/L: 11.8317

Surface and Volume Properties
Accessible surface: 375.888	Positive charged surface: 224.853	Negative charged surface: 151.035	Volume: 177.25
Hydrophobic surface: 257.052	Hydrophilic surface: 118.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.