MMsINC Database Search


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MMsINC code: MMs01736625

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

Oc1cc(O)c(cc1C(=O)CC)C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8132 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.68906	SlogP: 2.2832	Reactive groups: 0

Topological Properties
Globularity: 0.0327384	Sterimol/B1: 2.38491	Sterimol/B2: 2.54707	Sterimol/B3: 2.57483
Sterimol/B4: 7.40677	Sterimol/L: 11.8842

Surface and Volume Properties
Accessible surface: 437.38	Positive charged surface: 294.417	Negative charged surface: 142.962	Volume: 213
Hydrophobic surface: 255.002	Hydrophilic surface: 182.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.