MMsINC Database Search


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MMsINC code: MMs02813450

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

Oc1cc(c2c(C(=O)C(=O)C(=C2)C)c1C=O)C(C)C

InChI:

InChI=1/C15H14O4/c1-7(2)9-5-12(17)11(6-16)13-10(9)4-8(3)14(18)15(13)19/h4-7,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8039 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -3.81483	SlogP: 2.4968	Reactive groups: 1

Topological Properties
Globularity: 0.105458	Sterimol/B1: 2.28023	Sterimol/B2: 3.55487	Sterimol/B3: 3.68309
Sterimol/B4: 8.76682	Sterimol/L: 11.0254

Surface and Volume Properties
Accessible surface: 450.723	Positive charged surface: 273.656	Negative charged surface: 177.067	Volume: 241.25
Hydrophobic surface: 239.806	Hydrophilic surface: 210.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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.