MMsINC Database Search


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MMsINC code: MMs01743746

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

O1c2c(C=C(CC(=O)C)C1=O)cccc2

InChI:

InChI=1/C12H10O3/c1-8(13)6-10-7-9-4-2-3-5-11(9)15-12(10)14/h2-5,7H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0613 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.00122	SlogP: 1.9681	Reactive groups: 1

Topological Properties
Globularity: 0.0473225	Sterimol/B1: 2.76967	Sterimol/B2: 3.42737	Sterimol/B3: 3.63114
Sterimol/B4: 4.5923	Sterimol/L: 13.1653

Surface and Volume Properties
Accessible surface: 403.393	Positive charged surface: 226.071	Negative charged surface: 177.322	Volume: 191.375
Hydrophobic surface: 317.97	Hydrophilic surface: 85.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.