MMsINC Database Search


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MMsINC code: MMs00616006

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(C)c1cc(ccc1OC)C(O)CC

InChI:

InChI=1/C11H16O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7,9,12H,4H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9454 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.78564	SlogP: 2.2427	Reactive groups: 0

Topological Properties
Globularity: 0.0670697	Sterimol/B1: 2.44024	Sterimol/B2: 3.67982	Sterimol/B3: 3.84057
Sterimol/B4: 5.86574	Sterimol/L: 12.9617

Surface and Volume Properties
Accessible surface: 424.374	Positive charged surface: 326.277	Negative charged surface: 98.0967	Volume: 201.125
Hydrophobic surface: 346.367	Hydrophilic surface: 78.007

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.