MMsINC Database Search


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MMsINC code: MMs03932694

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(O)c2C

InChI:

InChI=1/C16H12O4/c1-9-11(17)7-12(18)15-13(19)8-14(20-16(9)15)10-5-3-2-4-6-10/h2-8,17-18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9112 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -3.98506	SlogP: 3.02242	Reactive groups: 1

Topological Properties
Globularity: 0.00846356	Sterimol/B1: 2.03348	Sterimol/B2: 2.07138	Sterimol/B3: 2.49631
Sterimol/B4: 7.77636	Sterimol/L: 14.1322

Surface and Volume Properties
Accessible surface: 471.853	Positive charged surface: 266.204	Negative charged surface: 205.649	Volume: 247
Hydrophobic surface: 347.394	Hydrophilic surface: 124.459

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.