MMsINC Database Search


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MMsINC code: MMs01385758

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

o1c2c(cccc2)c(COC)c1C(O)=O

InChI:

InChI=1/C11H10O4/c1-14-6-8-7-4-2-3-5-9(7)15-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1024 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -3.06873	SlogP: 2.5438	Reactive groups: 0

Topological Properties
Globularity: 0.0399389	Sterimol/B1: 2.36394	Sterimol/B2: 2.46618	Sterimol/B3: 3.1767
Sterimol/B4: 7.54322	Sterimol/L: 11.8572

Surface and Volume Properties
Accessible surface: 399.639	Positive charged surface: 263.028	Negative charged surface: 131.536	Volume: 188.75
Hydrophobic surface: 283.526	Hydrophilic surface: 116.113

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

MMs01385759
ENAMINE-ZINC03345162