MMsINC Database Search


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MMsINC code: MMs02663413

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C(=O)CCC)c1ccccc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9658 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.83712	SlogP: 2.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0546172	Sterimol/B1: 2.61608	Sterimol/B2: 2.99601	Sterimol/B3: 5.42596
Sterimol/B4: 5.68226	Sterimol/L: 13.0499

Surface and Volume Properties
Accessible surface: 458.566	Positive charged surface: 318.108	Negative charged surface: 140.457	Volume: 215.625
Hydrophobic surface: 381.749	Hydrophilic surface: 76.817

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.