MMsINC Database Search


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MMsINC code: MMs00020836

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

Oc1cc2c(cc1C(OC)=O)cccc2

InChI:

InChI=1/C12H10O3/c1-15-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13/h2-7,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5319 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.28254	SlogP: 2.332	Reactive groups: 0

Topological Properties
Globularity: 0.00969885	Sterimol/B1: 2.35161	Sterimol/B2: 2.39726	Sterimol/B3: 3.19803
Sterimol/B4: 5.57163	Sterimol/L: 12.9631

Surface and Volume Properties
Accessible surface: 402.652	Positive charged surface: 254.051	Negative charged surface: 137.51	Volume: 192.375
Hydrophobic surface: 324.605	Hydrophilic surface: 78.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.