MMsINC Database Search


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MMsINC code: MMs00744355

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

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

InChI:

InChI=1/C13H14O3/c1-2-3-4-9-7-13(15)16-12-8-10(14)5-6-11(9)12/h5-8,14H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.283 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -4.28511	SlogP: 2.8848	Reactive groups: 0

Topological Properties
Globularity: 0.0779197	Sterimol/B1: 2.22309	Sterimol/B2: 3.38029	Sterimol/B3: 4.05319
Sterimol/B4: 6.91004	Sterimol/L: 12.9136

Surface and Volume Properties
Accessible surface: 431.599	Positive charged surface: 269.187	Negative charged surface: 162.412	Volume: 214.875
Hydrophobic surface: 290.814	Hydrophilic surface: 140.785

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.