MMsINC Database Search


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MMsINC code: MMs02250255

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(CCOC(=O)CCC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7801 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.56778	SlogP: 2.4087	Reactive groups: 1

Topological Properties
Globularity: 0.0383965	Sterimol/B1: 2.57147	Sterimol/B2: 3.06751	Sterimol/B3: 3.60816
Sterimol/B4: 5.1906	Sterimol/L: 16.2777

Surface and Volume Properties
Accessible surface: 469.348	Positive charged surface: 321.677	Negative charged surface: 147.671	Volume: 216.125
Hydrophobic surface: 404.438	Hydrophilic surface: 64.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.