MMsINC Database Search


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MMsINC code: MMs00592327

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(CC(OCC)=O)c1ccccc1C(=O)C

InChI:

InChI=1/C12H14O4/c1-3-15-12(14)8-16-11-7-5-4-6-10(11)9(2)13/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3589 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.48291	SlogP: 1.8311	Reactive groups: 1

Topological Properties
Globularity: 0.0154636	Sterimol/B1: 2.37707	Sterimol/B2: 2.3804	Sterimol/B3: 5.03327
Sterimol/B4: 5.08867	Sterimol/L: 14.4073

Surface and Volume Properties
Accessible surface: 463.684	Positive charged surface: 301.153	Negative charged surface: 162.531	Volume: 215.375
Hydrophobic surface: 362.482	Hydrophilic surface: 101.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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.