MMsINC Database Search


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MMsINC code: MMs02336351

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

O1c2cc(O)ccc2C=C(C(=O)CC)C1=O

InChI:

InChI=1/C12H10O4/c1-2-10(14)9-5-7-3-4-8(13)6-11(7)16-12(9)15/h3-6,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2887 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.95912	SlogP: 1.6737	Reactive groups: 1

Topological Properties
Globularity: 0.015925	Sterimol/B1: 2.40786	Sterimol/B2: 2.42165	Sterimol/B3: 3.90128
Sterimol/B4: 4.01714	Sterimol/L: 14.1486

Surface and Volume Properties
Accessible surface: 413.127	Positive charged surface: 242.087	Negative charged surface: 171.04	Volume: 197.25
Hydrophobic surface: 257.838	Hydrophilic surface: 155.289

Pharmacophoric Properties
Hydrogen bond donors: 1	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.