MMsINC Database Search


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MMsINC code: MMs01385635

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O1c2c(ccc(O)c2)C(OCC)=CC1=O

InChI:

InChI=1/C11H10O4/c1-2-14-9-6-11(13)15-10-5-7(12)3-4-8(9)10/h3-6,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7141 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.82267	SlogP: 1.6886	Reactive groups: 0

Topological Properties
Globularity: 0.0179476	Sterimol/B1: 2.38216	Sterimol/B2: 2.38553	Sterimol/B3: 2.93964
Sterimol/B4: 6.86586	Sterimol/L: 12.9834

Surface and Volume Properties
Accessible surface: 404.26	Positive charged surface: 245.997	Negative charged surface: 158.262	Volume: 187.375
Hydrophobic surface: 261.19	Hydrophilic surface: 143.07

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

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Ions/Tautomers related molecules: no related molecules available.