MMsINC Database Search


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MMsINC code: MMs02657866

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

O1C(C)=C(c2c(cc(O)cc2)C1=O)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1584 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.7743	SlogP: 1.8826	Reactive groups: 1

Topological Properties
Globularity: 0.0735633	Sterimol/B1: 2.7648	Sterimol/B2: 3.48651	Sterimol/B3: 3.56833
Sterimol/B4: 5.96375	Sterimol/L: 11.401

Surface and Volume Properties
Accessible surface: 404.146	Positive charged surface: 213.773	Negative charged surface: 190.372	Volume: 195.125
Hydrophobic surface: 262.851	Hydrophilic surface: 141.295

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.