MMsINC Database Search


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MMsINC code: MMs02189186

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O(CC)c1cc(ccc1)C(=O)c1ccc(O)c(O)c1O

InChI:

InChI=1/C15H14O5/c1-2-20-10-5-3-4-9(8-10)13(17)11-6-7-12(16)15(19)14(11)18/h3-8,16,18-19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9253 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -2.74943	SlogP: 2.4331	Reactive groups: 0

Topological Properties
Globularity: 0.119627	Sterimol/B1: 2.02202	Sterimol/B2: 3.72798	Sterimol/B3: 4.09505
Sterimol/B4: 8.02566	Sterimol/L: 13.4868

Surface and Volume Properties
Accessible surface: 504.216	Positive charged surface: 310.793	Negative charged surface: 193.424	Volume: 255
Hydrophobic surface: 308.89	Hydrophilic surface: 195.326

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.