MMsINC Database Search


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MMsINC code: MMs03032228

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(CC(O)CO)c1ccccc1CC=C

InChI:

InChI=1/C12H16O3/c1-2-5-10-6-3-4-7-12(10)15-9-11(14)8-13/h2-4,6-7,11,13-14H,1,5,8-9H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9677 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.18834	SlogP: 1.14707	Reactive groups: 0

Topological Properties
Globularity: 0.0664075	Sterimol/B1: 2.12821	Sterimol/B2: 2.39071	Sterimol/B3: 3.51584
Sterimol/B4: 8.2213	Sterimol/L: 12.9188

Surface and Volume Properties
Accessible surface: 450.372	Positive charged surface: 299.573	Negative charged surface: 150.799	Volume: 214.75
Hydrophobic surface: 306.809	Hydrophilic surface: 143.563

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.