MMsINC Database Search


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MMsINC code: MMs03483184

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O1CC1Cc1cc(OC)c(O)cc1

InChI:

InChI=1/C10H12O3/c1-12-10-5-7(2-3-9(10)11)4-8-6-13-8/h2-3,5,8,11H,4,6H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.26 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.39982	SlogP: 1.34207	Reactive groups: 1

Topological Properties
Globularity: 0.0689998	Sterimol/B1: 2.12766	Sterimol/B2: 2.80908	Sterimol/B3: 2.8997
Sterimol/B4: 7.13486	Sterimol/L: 11.5721

Surface and Volume Properties
Accessible surface: 396.666	Positive charged surface: 269.073	Negative charged surface: 127.594	Volume: 179.5
Hydrophobic surface: 314.709	Hydrophilic surface: 81.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.