MMsINC Database Search


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MMsINC code: MMs00042249

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(cccc2)C(OCC)=CC1=O

InChI:

InChI=1/C11H10O3/c1-2-13-10-7-11(12)14-9-6-4-3-5-8(9)10/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1934 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -3.18462	SlogP: 1.983	Reactive groups: 0

Topological Properties
Globularity: 0.0174332	Sterimol/B1: 2.37775	Sterimol/B2: 2.37781	Sterimol/B3: 3.32254
Sterimol/B4: 6.63888	Sterimol/L: 12.4122

Surface and Volume Properties
Accessible surface: 390.425	Positive charged surface: 230.945	Negative charged surface: 159.48	Volume: 179.5
Hydrophobic surface: 298.306	Hydrophilic surface: 92.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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.