MMsINC Database Search


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MMsINC code: MMs02457438

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

O1\C(=C/c2ccc(OC)cc2)\C(O)=C(C(=O)C)C1=O

InChI:

InChI=1/C14H12O5/c1-8(15)12-13(16)11(19-14(12)17)7-9-3-5-10(18-2)6-4-9/h3-7,16H,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9598 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -3.38561	SlogP: 1.994	Reactive groups: 1

Topological Properties
Globularity: 0.0438395	Sterimol/B1: 2.59871	Sterimol/B2: 2.64953	Sterimol/B3: 3.07592
Sterimol/B4: 6.15095	Sterimol/L: 14.1948

Surface and Volume Properties
Accessible surface: 465.47	Positive charged surface: 299.942	Negative charged surface: 165.527	Volume: 235.375
Hydrophobic surface: 332.705	Hydrophilic surface: 132.765

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.