MMsINC Database Search


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MMsINC code: MMs00057444

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

Oc1c(cc2c(CCCC2)c1O)C(=O)C

InChI:

InChI=1/C12H14O3/c1-7(13)10-6-8-4-2-3-5-9(8)11(14)12(10)15/h6,14-15H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1363 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.53604	SlogP: 2.17914	Reactive groups: 0

Topological Properties
Globularity: 0.0549852	Sterimol/B1: 2.62129	Sterimol/B2: 2.88501	Sterimol/B3: 3.02748
Sterimol/B4: 6.24532	Sterimol/L: 11.9948

Surface and Volume Properties
Accessible surface: 400.678	Positive charged surface: 279.517	Negative charged surface: 121.161	Volume: 201.25
Hydrophobic surface: 284.705	Hydrophilic surface: 115.973

Pharmacophoric Properties
Hydrogen bond donors: 2	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.