MMsINC Database Search


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MMsINC code: MMs02244693

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O1C(=CC(O)=C(C(=O)C)C1=O)c1ccccc1

InChI:

InChI=1/C13H10O4/c1-8(14)12-10(15)7-11(17-13(12)16)9-5-3-2-4-6-9/h2-7,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5939 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -3.33523	SlogP: 1.9854	Reactive groups: 1

Topological Properties
Globularity: 0.00531828	Sterimol/B1: 2.37475	Sterimol/B2: 2.37536	Sterimol/B3: 2.99224
Sterimol/B4: 5.61057	Sterimol/L: 14.3228

Surface and Volume Properties
Accessible surface: 424.671	Positive charged surface: 234.039	Negative charged surface: 190.632	Volume: 208.875
Hydrophobic surface: 307.241	Hydrophilic surface: 117.43

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.