MMsINC Database Search


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MMsINC code: MMs00042579

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)CCC

InChI:

InChI=1/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2979 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.76989	SlogP: 2.4947	Reactive groups: 0

Topological Properties
Globularity: 0.0596065	Sterimol/B1: 2.47345	Sterimol/B2: 3.10604	Sterimol/B3: 3.15575
Sterimol/B4: 7.11569	Sterimol/L: 12.0674

Surface and Volume Properties
Accessible surface: 402.889	Positive charged surface: 240.287	Negative charged surface: 162.602	Volume: 195.375
Hydrophobic surface: 261.55	Hydrophilic surface: 141.339

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.