MMsINC Database Search


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MMsINC code: MMs02225086

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

Oc1cc(O)ccc1C(=O)C(=O)CCCC

InChI:

InChI=1/C12H14O4/c1-2-3-4-10(14)12(16)9-6-5-8(13)7-11(9)15/h5-7,13,15H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2227 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.53681	SlogP: 2.0398	Reactive groups: 1

Topological Properties
Globularity: 0.0180251	Sterimol/B1: 2.41348	Sterimol/B2: 2.62314	Sterimol/B3: 3.44721
Sterimol/B4: 5.01081	Sterimol/L: 15.4203

Surface and Volume Properties
Accessible surface: 445.639	Positive charged surface: 291.569	Negative charged surface: 154.069	Volume: 212.625
Hydrophobic surface: 277.482	Hydrophilic surface: 168.157

Pharmacophoric Properties
Hydrogen bond donors: 2	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.