MMsINC Database Search


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MMsINC code: MMs03099647

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

Oc1c2CC(=O)CCc2c(O)cc1

InChI:

InChI=1/C10H10O3/c11-6-1-2-7-8(5-6)10(13)4-3-9(7)12/h3-4,12-13H,1-2,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3607 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.09315	SlogP: 1.15554	Reactive groups: 0

Topological Properties
Globularity: 0.0791404	Sterimol/B1: 2.72659	Sterimol/B2: 2.9664	Sterimol/B3: 3.67098
Sterimol/B4: 5.3129	Sterimol/L: 9.94509

Surface and Volume Properties
Accessible surface: 353.799	Positive charged surface: 224.707	Negative charged surface: 129.092	Volume: 165.125
Hydrophobic surface: 221.567	Hydrophilic surface: 132.232

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: no related molecules available.