MMsINC Database Search


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MMsINC code: MMs02455314

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O(C)c1cc2c(cc1O)C(=O)CCC=C2

InChI:

InChI=1/C12H12O3/c1-15-12-6-8-4-2-3-5-10(13)9(8)7-11(12)14/h2,4,6-7,14H,3,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2903 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -1.77028	SlogP: 2.3905	Reactive groups: 0

Topological Properties
Globularity: 0.0992273	Sterimol/B1: 2.86696	Sterimol/B2: 2.87502	Sterimol/B3: 3.76927
Sterimol/B4: 5.68789	Sterimol/L: 11.9064

Surface and Volume Properties
Accessible surface: 403.927	Positive charged surface: 273.841	Negative charged surface: 130.086	Volume: 195.125
Hydrophobic surface: 295.147	Hydrophilic surface: 108.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.