MMsINC Database Search


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MMsINC code: MMs02635930

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1ccc(cc1C=O)Cc1cc(C=O)c(O)cc1

InChI:

InChI=1/C15H12O4/c16-8-12-6-10(1-3-14(12)18)5-11-2-4-15(19)13(7-11)9-17/h1-4,6-9,18-19H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -2.78958	SlogP: 2.31357	Reactive groups: 1

Topological Properties
Globularity: 0.112903	Sterimol/B1: 2.74325	Sterimol/B2: 3.3846	Sterimol/B3: 3.76684
Sterimol/B4: 5.8432	Sterimol/L: 13.3687

Surface and Volume Properties
Accessible surface: 465.542	Positive charged surface: 296.2	Negative charged surface: 169.341	Volume: 237.875
Hydrophobic surface: 266.142	Hydrophilic surface: 199.4

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.