MMsINC Database Search


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MMsINC code: MMs02325986

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C(=O)c1ccccc1C(OC)=O)CCOC

InChI:

InChI=1/C12H14O5/c1-15-7-8-17-12(14)10-6-4-3-5-9(10)11(13)16-2/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2673 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.29098	SlogP: 1.2764	Reactive groups: 0

Topological Properties
Globularity: 0.0441917	Sterimol/B1: 2.55968	Sterimol/B2: 3.94983	Sterimol/B3: 4.92279
Sterimol/B4: 5.43373	Sterimol/L: 14.2805

Surface and Volume Properties
Accessible surface: 480.523	Positive charged surface: 368.351	Negative charged surface: 112.172	Volume: 226
Hydrophobic surface: 419.449	Hydrophilic surface: 61.074

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.