MMsINC Database Search


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MMsINC code: MMs00833830

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C12H12O3/c1-6-7(2)12(14)15-11-8(3)10(13)5-4-9(6)11/h4-5,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6383 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.91687	SlogP: 2.41302	Reactive groups: 0

Topological Properties
Globularity: 0.0276895	Sterimol/B1: 2.36634	Sterimol/B2: 2.58969	Sterimol/B3: 2.66823
Sterimol/B4: 6.46168	Sterimol/L: 11.3649

Surface and Volume Properties
Accessible surface: 397.227	Positive charged surface: 237.89	Negative charged surface: 159.338	Volume: 195
Hydrophobic surface: 300.444	Hydrophilic surface: 96.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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.