MMsINC Database Search


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MMsINC code: MMs02673173

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(=O)C(O)CCc1ccccc1)CC

InChI:

InChI=1/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4678 kcal/mol

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

Topological Properties
Globularity: 0.0836458	Sterimol/B1: 2.34671	Sterimol/B2: 3.25095	Sterimol/B3: 3.62105
Sterimol/B4: 6.59108	Sterimol/L: 13.7959

Surface and Volume Properties
Accessible surface: 460.004	Positive charged surface: 295.632	Negative charged surface: 164.372	Volume: 214.875
Hydrophobic surface: 358.231	Hydrophilic surface: 101.773

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.