MMsINC Database Search


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MMsINC code: MMs03523140

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

O(C)C1=CC(=O)c2c(cc(C)c(C(=O)C)c2O)C1=O

InChI:

InChI=1/C14H12O5/c1-6-4-8-12(14(18)11(6)7(2)15)9(16)5-10(19-3)13(8)17/h4-5,18H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4477 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -3.16001	SlogP: 1.81252	Reactive groups: 1

Topological Properties
Globularity: 0.032291	Sterimol/B1: 2.48389	Sterimol/B2: 3.09687	Sterimol/B3: 3.24098
Sterimol/B4: 6.47665	Sterimol/L: 14.1677

Surface and Volume Properties
Accessible surface: 452.977	Positive charged surface: 266.806	Negative charged surface: 186.171	Volume: 232.125
Hydrophobic surface: 296.289	Hydrophilic surface: 156.688

Pharmacophoric Properties
Hydrogen bond donors: 1	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.