MMsINC Database Search


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MMsINC code: MMs00050342

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(CCOCC)c1cccc(O)c1C(=O)C

InChI:

InChI=1/C12H16O4/c1-3-15-7-8-16-11-6-4-5-10(14)12(11)9(2)13/h4-6,14H,3,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6868 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.85543	SlogP: 2.0101	Reactive groups: 0

Topological Properties
Globularity: 0.104141	Sterimol/B1: 2.30226	Sterimol/B2: 4.24969	Sterimol/B3: 4.67261
Sterimol/B4: 5.42804	Sterimol/L: 13.6283

Surface and Volume Properties
Accessible surface: 480.232	Positive charged surface: 332.03	Negative charged surface: 148.203	Volume: 220.375
Hydrophobic surface: 373.763	Hydrophilic surface: 106.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.