MMsINC Database Search


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MMsINC code: MMs02358002

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

Oc1ccc(cc1C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C12H14O5/c1-3-16-11(14)8-5-6-10(13)9(7-8)12(15)17-4-2/h5-7,13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5273 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.44081	SlogP: 1.7456	Reactive groups: 0

Topological Properties
Globularity: 0.0162329	Sterimol/B1: 2.40389	Sterimol/B2: 2.43536	Sterimol/B3: 3.47068
Sterimol/B4: 6.11891	Sterimol/L: 15.2533

Surface and Volume Properties
Accessible surface: 483.507	Positive charged surface: 329.682	Negative charged surface: 153.825	Volume: 224.625
Hydrophobic surface: 323.619	Hydrophilic surface: 159.888

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.