MMsINC Database Search


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MMsINC code: MMs03219875

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C)c1c(cccc1OC)\C=C\C(O)(C)C

InChI:

InChI=1/C13H18O3/c1-13(2,14)9-8-10-6-5-7-11(15-3)12(10)16-4/h5-9,14H,1-4H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9022 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.4169	SlogP: 2.4879	Reactive groups: 0

Topological Properties
Globularity: 0.0628136	Sterimol/B1: 2.44067	Sterimol/B2: 4.08038	Sterimol/B3: 4.65842
Sterimol/B4: 5.8587	Sterimol/L: 14.1194

Surface and Volume Properties
Accessible surface: 473.056	Positive charged surface: 351.841	Negative charged surface: 121.216	Volume: 234.5
Hydrophobic surface: 382.294	Hydrophilic surface: 90.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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.