MMsINC Database Search


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MMsINC code: MMs02338336

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(=O)C(O)Cc1ccccc1)CCC

InChI:

InChI=1/C12H16O3/c1-2-8-15-12(14)11(13)9-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4626 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.15452	SlogP: 1.54317	Reactive groups: 0

Topological Properties
Globularity: 0.0359587	Sterimol/B1: 2.57181	Sterimol/B2: 3.28478	Sterimol/B3: 3.66087
Sterimol/B4: 4.59429	Sterimol/L: 15.2394

Surface and Volume Properties
Accessible surface: 456.959	Positive charged surface: 294.478	Negative charged surface: 162.481	Volume: 214.875
Hydrophobic surface: 360.898	Hydrophilic surface: 96.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.