MMsINC Database Search


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MMsINC code: MMs03216774

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(C)c1cc(ccc1O)CCCOC(=O)C

InChI:

InChI=1/C12H16O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h5-6,8,14H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2581 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.72564	SlogP: 1.89647	Reactive groups: 0

Topological Properties
Globularity: 0.0614907	Sterimol/B1: 2.17085	Sterimol/B2: 4.29879	Sterimol/B3: 4.48068
Sterimol/B4: 4.98569	Sterimol/L: 15.3316

Surface and Volume Properties
Accessible surface: 472.085	Positive charged surface: 332.878	Negative charged surface: 139.206	Volume: 220
Hydrophobic surface: 369.39	Hydrophilic surface: 102.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.