MMsINC Database Search


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MMsINC code: MMs00011269

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C(=O)c1ccc(cc1)C(OCC)=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1464 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.80276	SlogP: 2.04	Reactive groups: 0

Topological Properties
Globularity: 0.0126401	Sterimol/B1: 2.0177	Sterimol/B2: 2.375	Sterimol/B3: 2.37665
Sterimol/B4: 6.13439	Sterimol/L: 16.2967

Surface and Volume Properties
Accessible surface: 473.127	Positive charged surface: 306.941	Negative charged surface: 166.186	Volume: 219.125
Hydrophobic surface: 349.906	Hydrophilic surface: 123.221

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.