MMsINC Database Search


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MMsINC code: MMs02625155

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(CC(O)CO)c1c(cc(cc1C)C)C

InChI:

InChI=1/C12H18O3/c1-8-4-9(2)12(10(3)5-8)15-7-11(14)6-13/h4-5,11,13-14H,6-7H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6282 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -1.82504	SlogP: 1.34386	Reactive groups: 0

Topological Properties
Globularity: 0.061264	Sterimol/B1: 2.27039	Sterimol/B2: 3.44896	Sterimol/B3: 4.74776
Sterimol/B4: 4.74945	Sterimol/L: 14.25

Surface and Volume Properties
Accessible surface: 447.305	Positive charged surface: 303.57	Negative charged surface: 143.735	Volume: 219
Hydrophobic surface: 353.219	Hydrophilic surface: 94.086

Pharmacophoric Properties
Hydrogen bond donors: 2	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.