MMsINC Database Search


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MMsINC code: MMs01797204

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

Oc1c2c(C(=O)C(C)=C(C)C2=O)c(O)cc1C

InChI:

InChI=1/C13H12O4/c1-5-4-8(14)9-10(11(5)15)13(17)7(3)6(2)12(9)16/h4,14-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0496 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -2.11983	SlogP: 2.12162	Reactive groups: 1

Topological Properties
Globularity: 0.0239677	Sterimol/B1: 2.25334	Sterimol/B2: 2.50039	Sterimol/B3: 3.64957
Sterimol/B4: 5.56121	Sterimol/L: 12.0741

Surface and Volume Properties
Accessible surface: 414.678	Positive charged surface: 257.754	Negative charged surface: 156.924	Volume: 212.125
Hydrophobic surface: 279.521	Hydrophilic surface: 135.157

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.