MMsINC Database Search


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MMsINC code: MMs03091561

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O1C(Cc2c(cccc2O)C1=O)(C)C

InChI:

InChI=1/C11H12O3/c1-11(2)6-8-7(10(13)14-11)4-3-5-9(8)12/h3-5,12H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9173 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.24295	SlogP: 1.88367	Reactive groups: 0

Topological Properties
Globularity: 0.130572	Sterimol/B1: 2.52863	Sterimol/B2: 3.96753	Sterimol/B3: 3.9987
Sterimol/B4: 5.21181	Sterimol/L: 11.0994

Surface and Volume Properties
Accessible surface: 374.121	Positive charged surface: 223.387	Negative charged surface: 150.734	Volume: 183.625
Hydrophobic surface: 241.098	Hydrophilic surface: 133.023

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.