MMsINC Database Search


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MMsINC code: MMs00056438

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

Oc1ccc2c(cccc2)c1C(OC)C(OC)=O

InChI:

InChI=1/C14H14O4/c1-17-13(14(16)18-2)12-10-6-4-3-5-9(10)7-8-11(12)15/h3-8,13,15H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9097 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.42518	SlogP: 2.5014	Reactive groups: 0

Topological Properties
Globularity: 0.430173	Sterimol/B1: 2.34969	Sterimol/B2: 2.41742	Sterimol/B3: 6.4607
Sterimol/B4: 7.4368	Sterimol/L: 11.1821

Surface and Volume Properties
Accessible surface: 461.564	Positive charged surface: 313.963	Negative charged surface: 139.307	Volume: 235.125
Hydrophobic surface: 395.198	Hydrophilic surface: 66.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.